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Chemical ID: 5915585
Chemical ID:
5915585
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-sec-butyl-cyclopropanecarboxamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C3CC3
InChi [?]:
InChI=1/C22H28N2O2S/c1-3-17(2)24(22(26)19-11-12-19)16-21(25)23(15-20-10-7-13-27-20)14-18-8-5-4-6-9-18/h4-10,13,17,19H,3,11-12,14-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,14,13,15,20,12,16,19,26,27,21,10,17,6,3,11,25,18,7,23,9,5,8,24,22/E:(5,6)(8,9)(11,12)/rA:27cCCCCNCCONCCCCCCCCCCCCSCOCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4829 |
Area: | 593.335 |
Solvation: | -3.35051 |
Coulombic: | -35.3784 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 384.536 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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