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Chemical ID: 6030498
Chemical ID:
6030498
Name [?]:
N-[[4-[(4-ethylpiperazin-1-yl)carbonylmethyl]thiazol-2-yl]carbamoylmethyl]-N-isopropyl-4-methyl-benzamide
SMILES [?]:
CCN1CCN(CC1)C(=O)Cc2csc(n2)NC(=O)CN(C(C)C)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C24H33N5O3S/c1-5-27-10-12-28(13-11-27)22(31)14-20-16-33-24(25-20)26-21(30)15-29(17(2)3)23(32)19-8-6-18(4)7-9-19/h6-9,16-17H,5,10-15H2,1-4H3,(H,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,23,24,33,2,29,31,28,32,4,8,5,7,11,20,13,22,30,27,12,18,9,25,15,16,17,3,6,21,19,10,26,14/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:33nCCNCCNCCCOCCCSCNNCOCNCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;s14;s12d15;s15;s17;d18;s18;s20;s21;s22;s22;s21;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N5O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0597 |
Area: | 717.278 |
Solvation: | -5.8723 |
Coulombic: | -62.1347 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 471.617 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.95 |
LogP (Chemaxon): | 2.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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