1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea

C25H31N5O3S — CID 118713211

IUPAC1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-32-20-5-3-18(4-6-20)16-27-25(34)28-19-9-11-29(12-10-19)13-14-30-23-15-21(33-2)17-26-22(23)7-8-24(30)31/h3-8,15,17,19H,9-14,16H2,1-2H3,(H2,27,28,34)
InChIKeyUSCYJSWEVGFKMB-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.54
Rot. Bonds8

About 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 118713211) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID118713211
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-32-20-5-3-18(4-6-20)16-27-25(34)28-19-9-11-29(12-10-19)13-14-30-23-15-21(33-2)17-26-22(23)7-8-24(30)31/h3-8,15,17,19H,9-14,16H2,1-2H3,(H2,27,28,34)
InChIKeyUSCYJSWEVGFKMB-UHFFFAOYSA-N
XLogP2.54
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 118713211) is 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC2CCN(CCn3c(=O)ccc4ncc(OC)cc43)CC2)cc1.
What is the InChIKey of 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is USCYJSWEVGFKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-32-20-5-3-18(4-6-20)16-27-25(34)28-19-9-11-29(12-10-19)13-14-30-23-15-21(33-2)17-26-22(23)7-8-24(30)31/h3-8,15,17,19H,9-14,16H2,1-2H3,(H2,27,28,34).
What are the key properties of 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 481.62 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 118713211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).