N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H45N5O5S — CID 90874324

IUPACN-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C[C@H]3CCCO3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)26-29-12-8-24-46-29)14-18-37-35(45)41(19-15-27-9-2-1-3-10-27)34(44)36(16-6-7-17-36)38-33(43)31-25-28-11-4-5-13-30(28)47-31/h1-5,9-11,13,25,29H,6-8,12,14-24,26H2,(H,37,45)(H,38,43)/t29-/m1/s1
InChIKeyYWTLATKRQDFSAB-GDLZYMKVSA-N
MW659.85 g/mol
LogP4.44
Rot. Bonds11

About N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 90874324) has the molecular formula C36H45N5O5S and a molecular weight of 659.85 g/mol. Its IUPAC name is N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID90874324
Molecular FormulaC36H45N5O5S
Molecular Weight659.85 g/mol
Exact Mass659.31
IUPAC NameN-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C[C@H]3CCCO3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)26-29-12-8-24-46-29)14-18-37-35(45)41(19-15-27-9-2-1-3-10-27)34(44)36(16-6-7-17-36)38-33(43)31-25-28-11-4-5-13-30(28)47-31/h1-5,9-11,13,25,29H,6-8,12,14-24,26H2,(H,37,45)(H,38,43)/t29-/m1/s1
InChIKeyYWTLATKRQDFSAB-GDLZYMKVSA-N
XLogP4.44
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 90786994
N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 51151985
N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 90813426
N-[1-[[(2R)-1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626569
2-methyl-N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 134012928
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121054041
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
CID 24738023
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 9120127
N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 91275654

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 90874324) is N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C[C@H]3CCCO3)CC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YWTLATKRQDFSAB-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)26-29-12-8-24-46-29)14-18-37-35(45)41(19-15-27-9-2-1-3-10-27)34(44)36(16-6-7-17-36)38-33(43)31-25-28-11-4-5-13-30(28)47-31/h1-5,9-11,13,25,29H,6-8,12,14-24,26H2,(H,37,45)(H,38,43)/t29-/m1/s1.
What are the key properties of N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-oxo-3-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90874324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).