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

C37H48N4O5S — CID 23627060

IUPAC6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIInChI=1S/C37H48N4O5S/c1-45-30-10-9-29-22-33(47-32(29)23-30)35(43)40-37(15-5-6-16-37)36(44)39-31(21-26-7-3-2-4-8-26)34(42)38-24-27-11-17-41(18-12-27)25-28-13-19-46-20-14-28/h2-4,7-10,22-23,27-28,31H,5-6,11-21,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
InChIKeyVSZDNTDZDVKZQL-WJOKGBTCSA-N
MW660.88 g/mol
LogP4.93
Rot. Bonds12

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

6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23627060) has the molecular formula C37H48N4O5S and a molecular weight of 660.88 g/mol. Its IUPAC name is 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23627060
Molecular FormulaC37H48N4O5S
Molecular Weight660.88 g/mol
Exact Mass660.33
IUPAC Name6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
InChIInChI=1S/C37H48N4O5S/c1-45-30-10-9-29-22-33(47-32(29)23-30)35(43)40-37(15-5-6-16-37)36(44)39-31(21-26-7-3-2-4-8-26)34(42)38-24-27-11-17-41(18-12-27)25-28-13-19-46-20-14-28/h2-4,7-10,22-23,27-28,31H,5-6,11-21,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
InChIKeyVSZDNTDZDVKZQL-WJOKGBTCSA-N
XLogP4.93
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.88
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23627060) is 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is COc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1.
What is the InChIKey of 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VSZDNTDZDVKZQL-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H48N4O5S/c1-45-30-10-9-29-22-33(47-32(29)23-30)35(43)40-37(15-5-6-16-37)36(44)39-31(21-26-7-3-2-4-8-26)34(42)38-24-27-11-17-41(18-12-27)25-28-13-19-46-20-14-28/h2-4,7-10,22-23,27-28,31H,5-6,11-21,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1.
What are the key properties of 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 660.88 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23627060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).