5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C31H37ClN4O4S — CID 90859886

IUPAC5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C31H37ClN4O4S/c32-25-9-10-26-24(21-25)22-27(41-26)28(37)34-31(12-4-5-13-31)29(38)36(16-11-23-7-2-1-3-8-23)30(39)33-14-6-15-35-17-19-40-20-18-35/h1-3,7-10,21-22H,4-6,11-20H2,(H,33,39)(H,34,37)
InChIKeyPHLWYVJQKFGZAP-UHFFFAOYSA-N
MW597.18 g/mol
LogP5.10
Rot. Bonds10

About 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 90859886) has the molecular formula C31H37ClN4O4S and a molecular weight of 597.18 g/mol. Its IUPAC name is 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID90859886
Molecular FormulaC31H37ClN4O4S
Molecular Weight597.18 g/mol
Exact Mass596.22
IUPAC Name5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C31H37ClN4O4S/c32-25-9-10-26-24(21-25)22-27(41-26)28(37)34-31(12-4-5-13-31)29(38)36(16-11-23-7-2-1-3-8-23)30(39)33-14-6-15-35-17-19-40-20-18-35/h1-3,7-10,21-22H,4-6,11-20H2,(H,33,39)(H,34,37)
InChIKeyPHLWYVJQKFGZAP-UHFFFAOYSA-N
XLogP5.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[1-[[(2R)-1-oxo-3-phenyl-1-(3-thiomorpholin-4-ylpropylamino)propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625950
N-[1-[2-phenylethyl-[[(1R)-1-piperidin-4-yl-2-(thian-4-yl)ethyl]carbamoyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 87438551
N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 23625471
N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 10211077
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46236511
3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 94549604
N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625948
2-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4053168
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391
2-amino-4-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168459

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 90859886) is 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PHLWYVJQKFGZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O4S/c32-25-9-10-26-24(21-25)22-27(41-26)28(37)34-31(12-4-5-13-31)29(38)36(16-11-23-7-2-1-3-8-23)30(39)33-14-6-15-35-17-19-40-20-18-35/h1-3,7-10,21-22H,4-6,11-20H2,(H,33,39)(H,34,37).
What are the key properties of 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 597.18 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[3-morpholin-4-ylpropylcarbamoyl(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90859886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).