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

C35H44N6O2S — CID 46236392

IUPACN-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)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(Cc5cnc[nH]5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C35H44N6O2S/c1-26-11-12-28-22-32(44-31(28)20-26)33(42)39-35(13-5-6-14-35)34(43)38-29(21-27-8-3-2-4-9-27)10-7-15-40-16-18-41(19-17-40)24-30-23-36-25-37-30/h2-4,8-9,11-12,20,22-23,25,29H,5-7,10,13-19,21,24H2,1H3,(H,36,37)(H,38,43)(H,39,42)/t29-/m0/s1
InChIKeyJPQXHCVMHRKCDV-LJAQVGFWSA-N
MW612.84 g/mol
LogP5.30
Rot. Bonds12

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

N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 46236392) has the molecular formula C35H44N6O2S and a molecular weight of 612.84 g/mol. Its IUPAC name is N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID46236392
Molecular FormulaC35H44N6O2S
Molecular Weight612.84 g/mol
Exact Mass612.32
IUPAC NameN-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)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(Cc5cnc[nH]5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C35H44N6O2S/c1-26-11-12-28-22-32(44-31(28)20-26)33(42)39-35(13-5-6-14-35)34(43)38-29(21-27-8-3-2-4-9-27)10-7-15-40-16-18-41(19-17-40)24-30-23-36-25-37-30/h2-4,8-9,11-12,20,22-23,25,29H,5-7,10,13-19,21,24H2,1H3,(H,36,37)(H,38,43)(H,39,42)/t29-/m0/s1
InChIKeyJPQXHCVMHRKCDV-LJAQVGFWSA-N
XLogP5.30
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

6-methyl-N-[1-[[(2S)-5-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236510
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
6-methyl-N-[1-[[(2S)-1-phenyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237169
(S)-N-(1-(5-(benzo[b]thiophen-3-yl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589708
Ac-His-D-Phe-Arg-3Bal-NH2
CID 44369165
butanoyl-His-Phe-Arg-D-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Gly-NH2
CID 44373317
N-(2-aminophenyl)-6-[2-(benzylamino)-1-[2-(1H-imidazol-2-yl)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 44446005
Ac-His-Arg-D-Phe(4-I)-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-NH2
CID 137653916
3-(1-benzothiophen-2-yl)-1-[(5-methyl-1H-imidazol-4-yl)methyl]pyridin-2-one
CID 10471320
3-[[1-(1H-imidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110259955
3-phenyl-1-[(6R)-5-(thiophene-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]propan-1-one
CID 156013715
N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 44298379

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide (CID 46236392) is N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)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-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)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(Cc5cnc[nH]5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is JPQXHCVMHRKCDV-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H44N6O2S/c1-26-11-12-28-22-32(44-31(28)20-26)33(42)39-35(13-5-6-14-35)34(43)38-29(21-27-8-3-2-4-9-27)10-7-15-40-16-18-41(19-17-40)24-30-23-36-25-37-30/h2-4,8-9,11-12,20,22-23,25,29H,5-7,10,13-19,21,24H2,1H3,(H,36,37)(H,38,43)(H,39,42)/t29-/m0/s1.
What are the key properties of N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide?
N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 612.84 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46236392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).