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Chemical ID: 6033460
Chemical ID:
6033460
Name [?]:
N-[[4-(butylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-4-chloro-N-cyclopropyl-benzamide
SMILES [?]:
CCCCNC(=O)Cc1csc(n1)NC(=O)CN(C2CC2)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H25ClN4O3S/c1-2-3-10-23-18(27)11-16-13-30-21(24-16)25-19(28)12-26(17-8-9-17)20(29)14-4-6-15(22)7-5-14/h4-7,13,17H,2-3,8-12H2,1H3,(H,23,27)(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,3,25,29,26,28,20,21,4,8,17,10,24,27,9,19,6,15,22,12,30,5,13,14,18,7,16,23,11/E:(4,5)(6,7)(8,9)/rA:30nCCCCNCOCCCSCNNCOCNCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;s19;s19s20;s18;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClN4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1265 |
Area: | 693.804 |
Solvation: | -5.21865 |
Coulombic: | -62.6564 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 448.967 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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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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