Chemical ID: 5555093

c1cc(sc1)CN(C(=O)c2ccc3c(c2)OCO3)C4(CCCCC4)C(=O)NC5CCCC5
Chemical ID:
5555093
Name [?]:
N-[1-(cyclopentylcarbamoyl)cyclohexyl]-N-(2-thienylmethyl)benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
c1cc(sc1)CN(C(=O)c2ccc3c(c2)OCO3)C4(CCCCC4)C(=O)NC5CCCC5
InChi [?]:
InChI=1/C25H30N2O4S/c28-23(18-10-11-21-22(15-18)31-17-30-21)27(16-20-9-6-14-32-20)25(12-4-1-5-13-25)24(29)26-19-7-2-3-8-19/h6,9-11,14-15,19H,1-5,7-8,12-13,16-17H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:22,30,31,21,23,1,29,32,2,11,12,20,24,5,15,6,17,10,28,3,13,14,8,25,19,27,7,9,26,18,16,4/E:(2,3)(4,5)(7,8)(12,13)/rA:32nCCCSCCNCOCCCCCCOCOCCCCCCCONCCCCC/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s7;s19;s20;s21;s22;s19s23;s19;d25;s25;s27;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H30N2O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:9.84541
Area:549.881
Solvation:-3.90162
Coulombic:-57.4463
Bond Count [?]
All:36
Single:29
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:454.583
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.11
LogP (Chemaxon):3.75

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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