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

C38H51N3O3S — CID 46236920

IUPAC6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C38H51N3O3S/c1-28-12-13-32-26-35(45-34(32)24-28)36(42)40-38(18-5-6-19-38)37(43)39-33(25-30-8-3-2-4-9-30)11-7-10-29-14-20-41(21-15-29)27-31-16-22-44-23-17-31/h2-4,8-9,12-13,24,26,29,31,33H,5-7,10-11,14-23,25,27H2,1H3,(H,39,43)(H,40,42)/t33-/m0/s1
InChIKeyHHBVHKORFWGJEX-XIFFEERXSA-N
MW629.91 g/mol
LogP7.29
Rot. Bonds12

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

6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46236920) has the molecular formula C38H51N3O3S and a molecular weight of 629.91 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46236920
Molecular FormulaC38H51N3O3S
Molecular Weight629.91 g/mol
Exact Mass629.37
IUPAC Name6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
InChIInChI=1S/C38H51N3O3S/c1-28-12-13-32-26-35(45-34(32)24-28)36(42)40-38(18-5-6-19-38)37(43)39-33(25-30-8-3-2-4-9-30)11-7-10-29-14-20-41(21-15-29)27-31-16-22-44-23-17-31/h2-4,8-9,12-13,24,26,29,31,33H,5-7,10-11,14-23,25,27H2,1H3,(H,39,43)(H,40,42)/t33-/m0/s1
InChIKeyHHBVHKORFWGJEX-XIFFEERXSA-N
XLogP7.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.91
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46236920) is 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCC4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HHBVHKORFWGJEX-XIFFEERXSA-N. The full InChI is InChI=1S/C38H51N3O3S/c1-28-12-13-32-26-35(45-34(32)24-28)36(42)40-38(18-5-6-19-38)37(43)39-33(25-30-8-3-2-4-9-30)11-7-10-29-14-20-41(21-15-29)27-31-16-22-44-23-17-31/h2-4,8-9,12-13,24,26,29,31,33H,5-7,10-11,14-23,25,27H2,1H3,(H,39,43)(H,40,42)/t33-/m0/s1.
What are the key properties of 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 629.91 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2S)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46236920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).