6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H43N5O2S — CID 46237168

IUPAC6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(c5ccccn5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C36H43N5O2S/c1-27-14-15-29-26-32(44-31(29)24-27)34(42)39-36(16-6-7-17-36)35(43)38-30(25-28-10-3-2-4-11-28)12-9-19-40-20-22-41(23-21-40)33-13-5-8-18-37-33/h2-5,8,10-11,13-15,18,24,26,30H,6-7,9,12,16-17,19-23,25H2,1H3,(H,38,43)(H,39,42)/t30-/m0/s1
InChIKeyRLYGGUMVKCBVKA-PMERELPUSA-N
MW609.84 g/mol
LogP5.98
Rot. Bonds11

About 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46237168) has the molecular formula C36H43N5O2S and a molecular weight of 609.84 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46237168
Molecular FormulaC36H43N5O2S
Molecular Weight609.84 g/mol
Exact Mass609.31
IUPAC Name6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(c5ccccn5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C36H43N5O2S/c1-27-14-15-29-26-32(44-31(29)24-27)34(42)39-36(16-6-7-17-36)35(43)38-30(25-28-10-3-2-4-11-28)12-9-19-40-20-22-41(23-21-40)33-13-5-8-18-37-33/h2-5,8,10-11,13-15,18,24,26,30H,6-7,9,12,16-17,19-23,25H2,1H3,(H,38,43)(H,39,42)/t30-/m0/s1
InChIKeyRLYGGUMVKCBVKA-PMERELPUSA-N
XLogP5.98
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46237168) is 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(c5ccccn5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RLYGGUMVKCBVKA-PMERELPUSA-N. The full InChI is InChI=1S/C36H43N5O2S/c1-27-14-15-29-26-32(44-31(29)24-27)34(42)39-36(16-6-7-17-36)35(43)38-30(25-28-10-3-2-4-11-28)12-9-19-40-20-22-41(23-21-40)33-13-5-8-18-37-33/h2-5,8,10-11,13-15,18,24,26,30H,6-7,9,12,16-17,19-23,25H2,1H3,(H,38,43)(H,39,42)/t30-/m0/s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 609.84 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46237168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).