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Chemical ID: 6033489
Chemical ID:
6033489
Name [?]:
4-chloro-N-cyclopropyl-N-[[4-(2-dimethylaminoethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CN(C)CCNC(=O)Cc1csc(n1)NC(=O)CN(C2CC2)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H26ClN5O3S/c1-26(2)10-9-23-18(28)11-16-13-31-21(24-16)25-19(29)12-27(17-7-8-17)20(30)14-3-5-15(22)6-4-14/h3-6,13,17H,7-12H2,1-2H3,(H,23,28)(H,24,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,26,30,27,29,21,22,5,4,9,18,11,25,28,10,20,7,16,23,13,31,6,14,15,2,19,8,17,24,12/E:(1,2)(3,4)(5,6)(7,8)/rA:31nCNCCCNCOCCCSCNNCOCNCCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26ClN5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9 |
Area: | 708.842 |
Solvation: | -5.82105 |
Coulombic: | -66.6423 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 463.982 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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