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Chemical ID: 6033840
Chemical ID:
6033840
Name [?]:
N-[[4-[(4-ethylpiperazin-1-yl)carbonylmethyl]thiazol-2-yl]carbamoylmethyl]-N-(2-methoxyethyl)-4-methyl-benzamide
SMILES [?]:
CCN1CCN(CC1)C(=O)Cc2csc(n2)NC(=O)CN(CCOC)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C24H33N5O4S/c1-4-27-9-11-28(12-10-27)22(31)15-20-17-34-24(25-20)26-21(30)16-29(13-14-33-3)23(32)19-7-5-18(2)6-8-19/h5-8,17H,4,9-16H2,1-3H3,(H,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,34,25,2,30,32,29,33,4,8,5,7,22,23,11,20,13,31,28,12,18,9,26,15,16,17,3,6,21,19,10,27,24,14/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCCNCCNCCCOCCCSCNNCOCNCCOCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;s14;s12d15;s15;s17;d18;s18;s20;s21;s22;s23;s24;s21;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N5O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3676 |
Area: | 744.926 |
Solvation: | -8.25557 |
Coulombic: | -68.1214 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 487.616 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.88 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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