Chemical ID: 5920819

Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)c5cccs5
Chemical ID:
5920819
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclohexyl-thiophene-2-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C4CCCCC4)C(=O)c5cccs5
InChi [?]:
InChI=1/C27H30N2O4S2/c1-19-11-13-35-25(19)16-28(15-20-9-10-22-23(14-20)33-18-32-22)26(30)17-29(21-6-3-2-4-7-21)27(31)24-8-5-12-34-24/h5,8-14,21H,2-4,6-7,15-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,33,24,28,32,11,12,3,34,4,15,9,7,21,17,2,10,23,13,14,31,6,19,29,8,22,20,30,18,16,35,5/E:(3,4)(6,7)/rA:35nCCCCSCCNCCCCCCCOCOCOCNCCCCCCCOCCCCS/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s25;s26;s23s27;s22;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N2O4S2
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:12.0464
Area:675.754
Solvation:-4.84741
Coulombic:-52.7553
Bond Count [?]
All:39
Single:30
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:510.67
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.12
LogP (Chemaxon):4.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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