N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide

C27H30N4O3S — CID 141457591

IUPACN-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1cc2c(N3CCN(CCCCOc4ccc5ccc(=O)[nH]c5c4)CC3)cccc2s1
InChIInChI=1S/C27H30N4O3S/c1-28-27(33)25-18-21-23(5-4-6-24(21)35-25)31-14-12-30(13-15-31)11-2-3-16-34-20-9-7-19-8-10-26(32)29-22(19)17-20/h4-10,17-18H,2-3,11-16H2,1H3,(H,28,33)(H,29,32)
InChIKeyCOSOJUUSDWPTBT-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.08
Rot. Bonds8

About N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide

N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide (PubChem CID 141457591) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
PubChem CID141457591
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1cc2c(N3CCN(CCCCOc4ccc5ccc(=O)[nH]c5c4)CC3)cccc2s1
InChIInChI=1S/C27H30N4O3S/c1-28-27(33)25-18-21-23(5-4-6-24(21)35-25)31-14-12-30(13-15-31)11-2-3-16-34-20-9-7-19-8-10-26(32)29-22(19)17-20/h4-10,17-18H,2-3,11-16H2,1H3,(H,28,33)(H,29,32)
InChIKeyCOSOJUUSDWPTBT-UHFFFAOYSA-N
XLogP4.08
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 169434962
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 102602660
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
CID 161471650
7-[4-[4-[2-[(Z)-prop-1-enyl]phenyl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 135231666
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
CID 172693991
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
CID 134391639
7-[4-[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
CID 66633584
2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
CID 126748195

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide (CID 141457591) is N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide is CNC(=O)c1cc2c(N3CCN(CCCCOc4ccc5ccc(=O)[nH]c5c4)CC3)cccc2s1.
What is the InChIKey of N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is COSOJUUSDWPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-28-27(33)25-18-21-23(5-4-6-24(21)35-25)31-14-12-30(13-15-31)11-2-3-16-34-20-9-7-19-8-10-26(32)29-22(19)17-20/h4-10,17-18H,2-3,11-16H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide?
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 141457591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).