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

C36H46N4O4S — CID 23626743

IUPACN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H46N4O4S/c41-33(37-24-27-12-18-40(19-13-27)25-28-14-20-44-21-15-28)30(22-26-8-2-1-3-9-26)38-35(43)36(16-6-7-17-36)39-34(42)32-23-29-10-4-5-11-31(29)45-32/h1-5,8-11,23,27-28,30H,6-7,12-22,24-25H2,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1
InChIKeyWSOXGASXRKLXAB-SSEXGKCCSA-N
MW630.86 g/mol
LogP4.93
Rot. Bonds11

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

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 23626743) has the molecular formula C36H46N4O4S and a molecular weight of 630.86 g/mol. Its IUPAC name is 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 NameN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23626743
Molecular FormulaC36H46N4O4S
Molecular Weight630.86 g/mol
Exact Mass630.32
IUPAC NameN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H46N4O4S/c41-33(37-24-27-12-18-40(19-13-27)25-28-14-20-44-21-15-28)30(22-26-8-2-1-3-9-26)38-35(43)36(16-6-7-17-36)39-34(42)32-23-29-10-4-5-11-31(29)45-32/h1-5,8-11,23,27-28,30H,6-7,12-22,24-25H2,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1
InChIKeyWSOXGASXRKLXAB-SSEXGKCCSA-N
XLogP4.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.86
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 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 23626743) is 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 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 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 O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of 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 WSOXGASXRKLXAB-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H46N4O4S/c41-33(37-24-27-12-18-40(19-13-27)25-28-14-20-44-21-15-28)30(22-26-8-2-1-3-9-26)38-35(43)36(16-6-7-17-36)39-34(42)32-23-29-10-4-5-11-31(29)45-32/h1-5,8-11,23,27-28,30H,6-7,12-22,24-25H2,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
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 630.86 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 23626743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).