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Chemical ID: 6033500
Chemical ID:
6033500
Name [?]:
N-[[4-(butylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-cyclopropyl-4-methyl-benzamide
SMILES [?]:
CCCCNC(=O)Cc1csc(n1)NC(=O)CN(C2CC2)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C22H28N4O3S/c1-3-4-11-23-19(27)12-17-14-30-22(24-17)25-20(28)13-26(18-9-10-18)21(29)16-7-5-15(2)6-8-16/h5-8,14,18H,3-4,9-13H2,1-2H3,(H,23,27)(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,30,2,3,26,28,25,29,20,21,4,8,17,10,27,24,9,19,6,15,22,12,5,13,14,18,7,16,23,11/E:(5,6)(7,8)(9,10)/rA:30nCCCCNCOCCCSCNNCOCNCCCCOCCCCCCC/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: | C22H28N4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8612 |
Area: | 680.369 |
Solvation: | -5.14802 |
Coulombic: | -62.5347 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 428.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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