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Chemical ID: 6030531
Chemical ID:
6030531
Name [?]:
N-[[4-[(4-acetylpiperazin-1-yl)carbonylmethyl]thiazol-2-yl]carbamoylmethyl]-N-isopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCN(CC3)C(=O)C)C(C)C
InChi [?]:
InChI=1/C24H31N5O4S/c1-16(2)29(23(33)19-7-5-17(3)6-8-19)14-21(31)26-24-25-20(15-34-24)13-22(32)28-11-9-27(10-12-28)18(4)30/h5-8,15-16H,9-14H2,1-4H3,(H,25,26,31)
InChi Info:
AuxInfo=1/1/N:33,34,1,31,3,7,4,6,25,27,24,28,20,11,18,32,2,29,5,17,12,21,8,15,16,14,26,23,10,30,13,22,9,19/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:34nCCCCCCCCONCCONCNCCSCCONCCNCCCOCCCC/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;s23s27;s26;d29;s29;s10;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N5O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3372 |
Area: | 724.72 |
Solvation: | -6.78077 |
Coulombic: | -71.5254 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 485.6 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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