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Chemical ID: 6030485
Chemical ID:
6030485
Name [?]:
N-isopropyl-4-methyl-N-[[4-(propylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCNC(=O)Cc1csc(n1)NC(=O)CN(C(C)C)C(=O)c2ccc(cc2)C
InChi [?]:
InChI=1/C21H28N4O3S/c1-5-10-22-18(26)11-17-13-29-21(23-17)24-19(27)12-25(14(2)3)20(28)16-8-6-15(4)7-9-16/h6-9,13-14H,5,10-12H2,1-4H3,(H,22,26)(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,19,20,29,2,25,27,24,28,3,7,16,9,18,26,23,8,5,14,21,11,4,12,13,17,6,15,22,10/E:(2,3)(6,7)(8,9)/rA:29nCCCNCOCCCSCNNCOCNCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;s18;s18;s17;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2453 |
Area: | 661.718 |
Solvation: | -5.29768 |
Coulombic: | -62.6889 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 416.538 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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