3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide

C24H27ClN4O2S — CID 73453170

IUPAC3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide
SMILESCC1CCCCN1CCNC(=O)C1=CC2=NC(=S)N(Cc3ccc(Cl)cc3)C(=O)C2C=C1
InChIInChI=1S/C24H27ClN4O2S/c1-16-4-2-3-12-28(16)13-11-26-22(30)18-7-10-20-21(14-18)27-24(32)29(23(20)31)15-17-5-8-19(25)9-6-17/h5-10,14,16,20H,2-4,11-13,15H2,1H3,(H,26,30)
InChIKeySHEWFABAGXZCFH-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.51
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide

3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide (PubChem CID 73453170) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide
PubChem CID73453170
Molecular FormulaC24H27ClN4O2S
Molecular Weight471.03 g/mol
Exact Mass470.15
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide
SMILESCC1CCCCN1CCNC(=O)C1=CC2=NC(=S)N(Cc3ccc(Cl)cc3)C(=O)C2C=C1
InChIInChI=1S/C24H27ClN4O2S/c1-16-4-2-3-12-28(16)13-11-26-22(30)18-7-10-20-21(14-18)27-24(32)29(23(20)31)15-17-5-8-19(25)9-6-17/h5-10,14,16,20H,2-4,11-13,15H2,1H3,(H,26,30)
InChIKeySHEWFABAGXZCFH-UHFFFAOYSA-N
XLogP3.51
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide (CID 73453170) is 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide is CC1CCCCN1CCNC(=O)C1=CC2=NC(=S)N(Cc3ccc(Cl)cc3)C(=O)C2C=C1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide?
The InChIKey is SHEWFABAGXZCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-16-4-2-3-12-28(16)13-11-26-22(30)18-7-10-20-21(14-18)27-24(32)29(23(20)31)15-17-5-8-19(25)9-6-17/h5-10,14,16,20H,2-4,11-13,15H2,1H3,(H,26,30).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide?
3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide has a molecular weight of 471.03 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide is sourced from PubChem (CID 73453170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).