N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide

C27H30N4O2S — CID 55563382

IUPACN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2ncc(-c3ccccc3)n2CC2CCCO2)cc1
InChIInChI=1S/C27H30N4O2S/c1-20-11-13-23(14-12-20)30(16-7-15-28)26(32)21(2)34-27-29-18-25(22-8-4-3-5-9-22)31(27)19-24-10-6-17-33-24/h3-5,8-9,11-14,18,21,24H,6-7,10,16-17,19H2,1-2H3
InChIKeyBTLHHOYGRXFAEC-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.47
Rot. Bonds9

About N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 55563382) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
PubChem CID55563382
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2ncc(-c3ccccc3)n2CC2CCCO2)cc1
InChIInChI=1S/C27H30N4O2S/c1-20-11-13-23(14-12-20)30(16-7-15-28)26(32)21(2)34-27-29-18-25(22-8-4-3-5-9-22)31(27)19-24-10-6-17-33-24/h3-5,8-9,11-14,18,21,24H,6-7,10,16-17,19H2,1-2H3
InChIKeyBTLHHOYGRXFAEC-UHFFFAOYSA-N
XLogP5.47
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide (CID 55563382) is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is Cc1ccc(N(CCC#N)C(=O)C(C)Sc2ncc(-c3ccccc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is BTLHHOYGRXFAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-20-11-13-23(14-12-20)30(16-7-15-28)26(32)21(2)34-27-29-18-25(22-8-4-3-5-9-22)31(27)19-24-10-6-17-33-24/h3-5,8-9,11-14,18,21,24H,6-7,10,16-17,19H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide?
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 474.63 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55563382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).