1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C23H31N5O3S — CID 1307181

IUPAC1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H31N5O3S/c1-2-28-20(30)17-8-4-5-9-18(17)25-22(28)32-16-19(29)26-14-10-23(11-15-26,21(24)31)27-12-6-3-7-13-27/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,31)
InChIKeyJGXWCZGVBQHYSS-UHFFFAOYSA-N
MW457.60 g/mol
LogP1.84
Rot. Bonds6

About 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1307181) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1307181
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C23H31N5O3S/c1-2-28-20(30)17-8-4-5-9-18(17)25-22(28)32-16-19(29)26-14-10-23(11-15-26,21(24)31)27-12-6-3-7-13-27/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,31)
InChIKeyJGXWCZGVBQHYSS-UHFFFAOYSA-N
XLogP1.84
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1307181) is 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide is CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is JGXWCZGVBQHYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-2-28-20(30)17-8-4-5-9-18(17)25-22(28)32-16-19(29)26-14-10-23(11-15-26,21(24)31)27-12-6-3-7-13-27/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,31).
What are the key properties of 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1307181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).