(3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

C25H27N5O2S — CID 11993349

IUPAC(3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
SMILESCc1cn(CC(=O)N2CCc3c(sc(NC(=O)C[C@@H](C)c4ccccc4)c3C#N)C2)c(C)n1
InChIInChI=1S/C25H27N5O2S/c1-16(19-7-5-4-6-8-19)11-23(31)28-25-21(12-26)20-9-10-29(14-22(20)33-25)24(32)15-30-13-17(2)27-18(30)3/h4-8,13,16H,9-11,14-15H2,1-3H3,(H,28,31)/t16-/m1/s1
InChIKeySJXRIUOYYDQKBU-MRXNPFEDSA-N
MW461.59 g/mol
LogP4.15
Rot. Bonds6

About (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

(3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (PubChem CID 11993349) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
PubChem CID11993349
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
SMILESCc1cn(CC(=O)N2CCc3c(sc(NC(=O)C[C@@H](C)c4ccccc4)c3C#N)C2)c(C)n1
InChIInChI=1S/C25H27N5O2S/c1-16(19-7-5-4-6-8-19)11-23(31)28-25-21(12-26)20-9-10-29(14-22(20)33-25)24(32)15-30-13-17(2)27-18(30)3/h4-8,13,16H,9-11,14-15H2,1-3H3,(H,28,31)/t16-/m1/s1
InChIKeySJXRIUOYYDQKBU-MRXNPFEDSA-N
XLogP4.15
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 11992196
(3R)-N-[3-cyano-6-(3-pyridin-2-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 11993445
N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 59301579
N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)propanamide
CID 11990442
2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11547448
ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993633
N-[3-cyano-6-[3-(2-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-methoxyphenyl)butanamide
CID 59389983
N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(3-ethoxyphenyl)butanamide
CID 59389851
ethyl 3-cyano-2-[[(3S)-3-(2-ethoxyphenyl)butanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 68610360
N-[3-cyano-6-(2-imidazol-1-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-ethoxyphenyl)butanamide
CID 11990775
N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylpropanamide
CID 59301566
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
The IUPAC name of (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (CID 11993349) is (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is Cc1cn(CC(=O)N2CCc3c(sc(NC(=O)C[C@@H](C)c4ccccc4)c3C#N)C2)c(C)n1.
What is the InChIKey of (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
The InChIKey is SJXRIUOYYDQKBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16(19-7-5-4-6-8-19)11-23(31)28-25-21(12-26)20-9-10-29(14-22(20)33-25)24(32)15-30-13-17(2)27-18(30)3/h4-8,13,16H,9-11,14-15H2,1-3H3,(H,28,31)/t16-/m1/s1.
What are the key properties of (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
(3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide has a molecular weight of 461.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-cyano-6-[2-(2,4-dimethylimidazol-1-yl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 11993349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).