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

C37H49N3O4S — CID 46237037

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

6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46237037) has the molecular formula C37H49N3O4S and a molecular weight of 631.88 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 46237037
• Molecular Formula: C37H49N3O4S
• Molecular Weight: 631.88 g/mol
• Exact Mass: 631.34
• IUPAC Name: 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
• InChI: InChI=1S/C37H49N3O4S/c1-27-9-10-31-23-34(45-33(31)21-27)35(41)39-37(15-5-6-16-37)36(42)38-32(22-28-7-3-2-4-8-28)26-44-25-30-11-17-40(18-12-30)24-29-13-19-43-20-14-29/h2-4,7-10,21,23,29-30,32H,5-6,11-20,22,24-26H2,1H3,(H,38,42)(H,39,41)/t32-/m1/s1
• InChIKey: GKBYIGLMXLDHBX-JGCGQSQUSA-N
• XLogP: 6.14
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.88
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46237037) is 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](COCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.

What is the InChIKey of 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is GKBYIGLMXLDHBX-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H49N3O4S/c1-27-9-10-31-23-34(45-33(31)21-27)35(41)39-37(15-5-6-16-37)36(42)38-32(22-28-7-3-2-4-8-28)26-44-25-30-11-17-40(18-12-30)24-29-13-19-43-20-14-29/h2-4,7-10,21,23,29-30,32H,5-6,11-20,22,24-26H2,1H3,(H,38,42)(H,39,41)/t32-/m1/s1.

What are the key properties of 6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 631.88 g/mol, XLogP of 6.14, 12 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-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46237037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).