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Chemical ID: 6030513
Chemical ID:
6030513
Name [?]:
N-[[4-(2-dimethylaminoethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCCN(C)C)C(C)C
InChi [?]:
InChI=1/C22H31N5O3S/c1-15(2)27(21(30)17-8-6-16(3)7-9-17)13-20(29)25-22-24-18(14-31-22)12-19(28)23-10-11-26(4)5/h6-9,14-15H,10-13H2,1-5H3,(H,23,28)(H,24,25,29)
InChi Info:
AuxInfo=1/1/N:30,31,1,27,28,3,7,4,6,24,25,20,11,18,29,2,5,17,21,12,8,15,23,16,14,26,10,22,13,9,19/E:(1,2)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCONCCONCNCCSCCONCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;s26;s10;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6783 |
Area: | 701.896 |
Solvation: | -5.86905 |
Coulombic: | -66.9587 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 445.579 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.86 |
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
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