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Chemical ID: 6025385
Chemical ID:
6025385
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-cyclopentyl-N-(3-methoxypropyl)propanamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CCCOC)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C27H38N2O3S/c1-22-15-18-33-25(22)20-29(19-24-11-4-3-5-12-24)27(31)21-28(16-8-17-32-2)26(30)14-13-23-9-6-7-10-23/h3-5,11-12,15,18,23H,6-10,13-14,16-17,19-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,13,12,14,31,32,21,30,33,11,15,28,27,3,20,22,4,9,7,18,2,29,10,6,25,16,19,8,26,17,23,5/E:(4,5)(6,7)(9,10)(11,12)/rA:33nCCCCSCCNCCCCCCCCOCNCCCOCCOCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s22;s23;s19;d25;s25;s27;s28;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H38N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1029 |
Area: | 743.4 |
Solvation: | -5.48213 |
Coulombic: | -42.47 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 470.668 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 3.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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