Chemical ID: 6023010

CCCCCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C4CC4
Chemical ID:
6023010
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-cyclopropyl-heptanamide
SMILES [?]:
CCCCCCC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C4CC4
InChi [?]:
InChI=1/C25H32N2O4S/c1-2-3-4-5-8-24(28)27(20-10-11-20)17-25(29)26(16-21-7-6-13-32-21)15-19-9-12-22-23(14-19)31-18-30-22/h6-7,9,12-14,20H,2-5,8,10-11,15-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,27,26,6,16,31,32,17,28,20,14,24,10,22,15,30,25,18,19,7,11,13,9,8,12,23,21,29/E:(10,11)/rA:32nCCCCCCCONCCONCCCCCCCOCOCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s13;s24;d25;s26;d27;s25s28;s9;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H32N2O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.517
Area:704.558
Solvation:-5.09691
Coulombic:-50.5016
Bond Count [?]
All:35
Single:28
Double:7
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:456.599
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.48
LogP (Chemaxon):3.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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