6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C38H51N3O4S — CID 11239162

IUPAC6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C38H51N3O4S/c1-28-9-10-32-25-35(46-34(32)23-28)36(42)40-38(16-5-6-17-38)37(43)39-33(24-30-7-3-2-4-8-30)27-45-22-13-29-11-18-41(19-12-29)26-31-14-20-44-21-15-31/h2-4,7-10,23,25,29,31,33H,5-6,11-22,24,26-27H2,1H3,(H,39,43)(H,40,42)/t33-/m1/s1
InChIKeyNQMPGNKDRXIWDH-MGBGTMOVSA-N
MW645.91 g/mol
LogP6.53
Rot. Bonds13

About 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 11239162) has the molecular formula C38H51N3O4S and a molecular weight of 645.91 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID11239162
Molecular FormulaC38H51N3O4S
Molecular Weight645.91 g/mol
Exact Mass645.36
IUPAC Name6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C38H51N3O4S/c1-28-9-10-32-25-35(46-34(32)23-28)36(42)40-38(16-5-6-17-38)37(43)39-33(24-30-7-3-2-4-8-30)27-45-22-13-29-11-18-41(19-12-29)26-31-14-20-44-21-15-31/h2-4,7-10,23,25,29,31,33H,5-6,11-22,24,26-27H2,1H3,(H,39,43)(H,40,42)/t33-/m1/s1
InChIKeyNQMPGNKDRXIWDH-MGBGTMOVSA-N
XLogP6.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.91
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 11239162) is 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NQMPGNKDRXIWDH-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H51N3O4S/c1-28-9-10-32-25-35(46-34(32)23-28)36(42)40-38(16-5-6-17-38)37(43)39-33(24-30-7-3-2-4-8-30)27-45-22-13-29-11-18-41(19-12-29)26-31-14-20-44-21-15-31/h2-4,7-10,23,25,29,31,33H,5-6,11-22,24,26-27H2,1H3,(H,39,43)(H,40,42)/t33-/m1/s1.
What are the key properties of 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 645.91 g/mol, XLogP of 6.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11239162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).