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Chemical ID: 6025248
Chemical ID:
6025248
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)heptanamide
SMILES [?]:
CCCCCCC(=O)N(CCOC)CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C
InChi [?]:
InChI=1/C25H36N2O3S/c1-4-5-6-10-13-24(28)26(15-16-30-3)20-25(29)27(18-22-11-8-7-9-12-22)19-23-21(2)14-17-31-23/h7-9,11-12,14,17H,4-6,10,13,15-16,18-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,13,2,3,4,22,21,23,5,20,24,6,28,10,11,29,18,25,14,27,19,26,7,15,9,17,8,16,12,30/E:(8,9)(11,12)/rA:31nCCCCCCCONCCOCCCONCCCCCCCCCCCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s17;s25;d26;s27;d28;s26s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6597 |
Area: | 716.67 |
Solvation: | -5.25705 |
Coulombic: | -42.6797 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 444.631 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.11 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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