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

C36H46N4O4S — CID 23625325

IUPACN-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H46N4O4S/c41-33(37-19-12-26-13-20-40(21-14-26)29-15-22-44-23-16-29)30(24-27-8-2-1-3-9-27)38-35(43)36(17-6-7-18-36)39-34(42)32-25-28-10-4-5-11-31(28)45-32/h1-5,8-11,25-26,29-30H,6-7,12-24H2,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1
InChIKeyLFPAKVDZPPRUKX-SSEXGKCCSA-N
MW630.86 g/mol
LogP5.07
Rot. Bonds11

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

N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23625325) has the molecular formula C36H46N4O4S and a molecular weight of 630.86 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23625325
Molecular FormulaC36H46N4O4S
Molecular Weight630.86 g/mol
Exact Mass630.32
IUPAC NameN-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H46N4O4S/c41-33(37-19-12-26-13-20-40(21-14-26)29-15-22-44-23-16-29)30(24-27-8-2-1-3-9-27)38-35(43)36(17-6-7-18-36)39-34(42)32-25-28-10-4-5-11-31(28)45-32/h1-5,8-11,25-26,29-30H,6-7,12-24H2,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1
InChIKeyLFPAKVDZPPRUKX-SSEXGKCCSA-N
XLogP5.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.86
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23625325) is N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LFPAKVDZPPRUKX-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H46N4O4S/c41-33(37-19-12-26-13-20-40(21-14-26)29-15-22-44-23-16-29)30(24-27-8-2-1-3-9-27)38-35(43)36(17-6-7-18-36)39-34(42)32-25-28-10-4-5-11-31(28)45-32/h1-5,8-11,25-26,29-30H,6-7,12-24H2,(H,37,41)(H,38,43)(H,39,42)/t30-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 630.86 g/mol, XLogP of 5.07, 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-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23625325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).