N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H45N5O5S — CID 90786994

IUPACN-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)29-14-24-46-25-15-29)12-18-37-35(45)41(19-13-27-8-2-1-3-9-27)34(44)36(16-6-7-17-36)38-33(43)31-26-28-10-4-5-11-30(28)47-31/h1-5,8-11,26,29H,6-7,12-25H2,(H,37,45)(H,38,43)
InChIKeyRIADMDNOSLSRNG-UHFFFAOYSA-N
MW659.85 g/mol
LogP4.44
Rot. Bonds10

About N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 90786994) has the molecular formula C36H45N5O5S and a molecular weight of 659.85 g/mol. Its IUPAC name is N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID90786994
Molecular FormulaC36H45N5O5S
Molecular Weight659.85 g/mol
Exact Mass659.31
IUPAC NameN-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)29-14-24-46-25-15-29)12-18-37-35(45)41(19-13-27-8-2-1-3-9-27)34(44)36(16-6-7-17-36)38-33(43)31-26-28-10-4-5-11-30(28)47-31/h1-5,8-11,26,29H,6-7,12-25H2,(H,37,45)(H,38,43)
InChIKeyRIADMDNOSLSRNG-UHFFFAOYSA-N
XLogP4.44
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

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
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
5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 90859886
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-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 87438551
N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 91275654
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46224478
N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 46512703
benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
CID 143504673
2-[1-(1-benzothiophene-2-carbonylamino)cyclopentyl]acetic acid
CID 64673369
3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125462444

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 90786994) is N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RIADMDNOSLSRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)29-14-24-46-25-15-29)12-18-37-35(45)41(19-13-27-8-2-1-3-9-27)34(44)36(16-6-7-17-36)38-33(43)31-26-28-10-4-5-11-30(28)47-31/h1-5,8-11,26,29H,6-7,12-25H2,(H,37,45)(H,38,43).
What are the key properties of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90786994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).