4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

C24H29N5O3S — CID 127039737

IUPAC4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1
InChIInChI=1S/C24H29N5O3S/c1-31-19-5-3-18(4-6-19)16-26-24(33)28-12-9-27(10-13-28)11-14-29-22-15-20(32-2)17-25-21(22)7-8-23(29)30/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,33)
InChIKeyPJTOYJRFXFMTIK-UHFFFAOYSA-N
MW467.60 g/mol
LogP2.11
Rot. Bonds7

About 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide

4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 127039737) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID127039737
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1
InChIInChI=1S/C24H29N5O3S/c1-31-19-5-3-18(4-6-19)16-26-24(33)28-12-9-27(10-13-28)11-14-29-22-15-20(32-2)17-25-21(22)7-8-23(29)30/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,33)
InChIKeyPJTOYJRFXFMTIK-UHFFFAOYSA-N
XLogP2.11
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperazine-1-carbothioamide
CID 127042005
1-[2-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68853701
1-[2-[4-[(3,4-dichlorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68856388
1-[2-[4-[(4-amino-3-fluorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 143586098
1-[2-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 59398079
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
1-[2-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;dihydrochloride
CID 67498576
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
2-fluoro-5-[[[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 68735240
1-[2-[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68854977
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide (CID 127039737) is 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is COc1ccc(CNC(=S)N2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1.
What is the InChIKey of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is PJTOYJRFXFMTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-31-19-5-3-18(4-6-19)16-26-24(33)28-12-9-27(10-13-28)11-14-29-22-15-20(32-2)17-25-21(22)7-8-23(29)30/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,33).
What are the key properties of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide?
4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 467.60 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 127039737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).