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Chemical ID: 5555093
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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