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

C35H47N5O5S2 — CID 46236514

IUPAC6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C35H47N5O5S2/c1-27-11-12-29-26-32(46-31(29)24-27)33(41)37-35(13-5-6-14-35)34(42)36-30(25-28-8-3-2-4-9-28)10-7-15-38-16-18-39(19-17-38)47(43,44)40-20-22-45-23-21-40/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,36,42)(H,37,41)/t30-/m0/s1
InChIKeySXGJKVFSEBDOMN-PMERELPUSA-N
MW681.93 g/mol
LogP3.95
Rot. Bonds12

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

6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46236514) has the molecular formula C35H47N5O5S2 and a molecular weight of 681.93 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46236514
Molecular FormulaC35H47N5O5S2
Molecular Weight681.93 g/mol
Exact Mass681.30
IUPAC Name6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C35H47N5O5S2/c1-27-11-12-29-26-32(46-31(29)24-27)33(41)37-35(13-5-6-14-35)34(42)36-30(25-28-8-3-2-4-9-28)10-7-15-38-16-18-39(19-17-38)47(43,44)40-20-22-45-23-21-40/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,36,42)(H,37,41)/t30-/m0/s1
InChIKeySXGJKVFSEBDOMN-PMERELPUSA-N
XLogP3.95
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.93
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46236514) is 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(=O)(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SXGJKVFSEBDOMN-PMERELPUSA-N. The full InChI is InChI=1S/C35H47N5O5S2/c1-27-11-12-29-26-32(46-31(29)24-27)33(41)37-35(13-5-6-14-35)34(42)36-30(25-28-8-3-2-4-9-28)10-7-15-38-16-18-39(19-17-38)47(43,44)40-20-22-45-23-21-40/h2-4,8-9,11-12,24,26,30H,5-7,10,13-23,25H2,1H3,(H,36,42)(H,37,41)/t30-/m0/s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 681.93 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2S)-5-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46236514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).