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Chemical ID: 5921075
Chemical ID:
5921075
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-butyl-propanamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)CC
InChi [?]:
InChI=1/C23H30N2O4S/c1-4-6-10-24(22(26)5-2)15-23(27)25(14-21-17(3)9-11-30-21)13-18-7-8-19-20(12-18)29-16-28-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,26,2,29,3,12,13,23,4,24,16,10,20,6,18,22,11,14,15,21,27,7,5,9,28,8,19,17,25/rA:30nCCCCNCCONCCCCCCCOCOCCCCCSCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s22;s5;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6011 |
Area: | 663.447 |
Solvation: | -4.98507 |
Coulombic: | -49.9988 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 430.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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