N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

C27H28N4O2S — CID 31118974

IUPACN-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESN#Cc1ccc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C27H28N4O2S/c28-19-22-9-11-23(12-10-22)20-30-13-5-14-31(16-15-30)27(33)24(18-21-6-2-1-3-7-21)29-26(32)25-8-4-17-34-25/h1-4,6-12,17,24H,5,13-16,18,20H2,(H,29,32)/t24-/m1/s1
InChIKeyUPBQIHSETXCAHY-XMMPIXPASA-N
MW472.61 g/mol
LogP3.70
Rot. Bonds7

About N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 31118974) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
PubChem CID31118974
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
SMILESN#Cc1ccc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C27H28N4O2S/c28-19-22-9-11-23(12-10-22)20-30-13-5-14-31(16-15-30)27(33)24(18-21-6-2-1-3-7-21)29-26(32)25-8-4-17-34-25/h1-4,6-12,17,24H,5,13-16,18,20H2,(H,29,32)/t24-/m1/s1
InChIKeyUPBQIHSETXCAHY-XMMPIXPASA-N
XLogP3.70
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide 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

N-[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 9117695
(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166031
N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24540042
N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 112763178
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 119167123
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 31342747
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256100

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 31118974) is N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is N#Cc1ccc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1.
What is the InChIKey of N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
The InChIKey is UPBQIHSETXCAHY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O2S/c28-19-22-9-11-23(12-10-22)20-30-13-5-14-31(16-15-30)27(33)24(18-21-6-2-1-3-7-21)29-26(32)25-8-4-17-34-25/h1-4,6-12,17,24H,5,13-16,18,20H2,(H,29,32)/t24-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?
N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 31118974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).