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Chemical ID: 6023010
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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Chemical Mix | Source | External ID | Descriptor | Value |
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