N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide

C38H45FN4O2S — CID 46237170

IUPACN-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccc(F)cc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C38H45FN4O2S/c1-28-11-14-31-26-35(46-34(31)24-28)36(44)41-38(17-5-6-18-38)37(45)40-33(25-29-8-3-2-4-9-29)10-7-19-42-20-22-43(23-21-42)27-30-12-15-32(39)16-13-30/h2-4,8-9,11-16,24,26,33H,5-7,10,17-23,25,27H2,1H3,(H,40,45)(H,41,44)/t33-/m0/s1
InChIKeyGMLUTFLFJNJTRU-XIFFEERXSA-N
MW640.87 g/mol
LogP6.72
Rot. Bonds12

About N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide

N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 46237170) has the molecular formula C38H45FN4O2S and a molecular weight of 640.87 g/mol. Its IUPAC name is N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID46237170
Molecular FormulaC38H45FN4O2S
Molecular Weight640.87 g/mol
Exact Mass640.32
IUPAC NameN-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccc(F)cc5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C38H45FN4O2S/c1-28-11-14-31-26-35(46-34(31)24-28)36(44)41-38(17-5-6-18-38)37(45)40-33(25-29-8-3-2-4-9-29)10-7-19-42-20-22-43(23-21-42)27-30-12-15-32(39)16-13-30/h2-4,8-9,11-16,24,26,33H,5-7,10,17-23,25,27H2,1H3,(H,40,45)(H,41,44)/t33-/m0/s1
InChIKeyGMLUTFLFJNJTRU-XIFFEERXSA-N
XLogP6.72
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 46237170) is N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(Cc5ccc(F)cc5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is GMLUTFLFJNJTRU-XIFFEERXSA-N. The full InChI is InChI=1S/C38H45FN4O2S/c1-28-11-14-31-26-35(46-34(31)24-28)36(44)41-38(17-5-6-18-38)37(45)40-33(25-29-8-3-2-4-9-29)10-7-19-42-20-22-43(23-21-42)27-30-12-15-32(39)16-13-30/h2-4,8-9,11-16,24,26,33H,5-7,10,17-23,25,27H2,1H3,(H,40,45)(H,41,44)/t33-/m0/s1.
What are the key properties of N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 640.87 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46237170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).