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

C24H29N5O2S — CID 118713209

IUPAC1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
SMILESCOc1cnc2ccc(=O)n(CCN3CCC(NC(=S)NCc4ccccc4)CC3)c2c1
InChIInChI=1S/C24H29N5O2S/c1-31-20-15-22-21(25-17-20)7-8-23(30)29(22)14-13-28-11-9-19(10-12-28)27-24(32)26-16-18-5-3-2-4-6-18/h2-8,15,17,19H,9-14,16H2,1H3,(H2,26,27,32)
InChIKeyPAGSWZKONKCSJD-UHFFFAOYSA-N
MW451.60 g/mol
LogP2.53
Rot. Bonds7

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

1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea (PubChem CID 118713209) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
PubChem CID118713209
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea
SMILESCOc1cnc2ccc(=O)n(CCN3CCC(NC(=S)NCc4ccccc4)CC3)c2c1
InChIInChI=1S/C24H29N5O2S/c1-31-20-15-22-21(25-17-20)7-8-23(30)29(22)14-13-28-11-9-19(10-12-28)27-24(32)26-16-18-5-3-2-4-6-18/h2-8,15,17,19H,9-14,16H2,1H3,(H2,26,27,32)
InChIKeyPAGSWZKONKCSJD-UHFFFAOYSA-N
XLogP2.53
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
The IUPAC name of 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea (CID 118713209) is 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea is COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)NCc4ccccc4)CC3)c2c1.
What is the InChIKey of 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
The InChIKey is PAGSWZKONKCSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-31-20-15-22-21(25-17-20)7-8-23(30)29(22)14-13-28-11-9-19(10-12-28)27-24(32)26-16-18-5-3-2-4-6-18/h2-8,15,17,19H,9-14,16H2,1H3,(H2,26,27,32).
What are the key properties of 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea?
1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea has a molecular weight of 451.60 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]thiourea is sourced from PubChem (CID 118713209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).