N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide

C25H30ClN4O2S+ — CID 4132204

IUPACN-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCCCC2)cc1Cl
InChIInChI=1S/C25H29ClN4O2S/c1-18-10-11-19(16-21(18)26)27-23(31)17-33-25-28-22-9-4-3-8-20(22)24(32)30(25)15-7-14-29-12-5-2-6-13-29/h3-4,8-11,16H,2,5-7,12-15,17H2,1H3,(H,27,31)/p+1
InChIKeyOJEVGRBYSIFLBV-UHFFFAOYSA-O
MW486.06 g/mol
LogP3.55
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide

N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4132204) has the molecular formula C25H30ClN4O2S+ and a molecular weight of 486.06 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4132204
Molecular FormulaC25H30ClN4O2S+
Molecular Weight486.06 g/mol
Exact Mass485.18
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCCCC2)cc1Cl
InChIInChI=1S/C25H29ClN4O2S/c1-18-10-11-19(16-21(18)26)27-23(31)17-33-25-28-22-9-4-3-8-20(22)24(32)30(25)15-7-14-29-12-5-2-6-13-29/h3-4,8-11,16H,2,5-7,12-15,17H2,1H3,(H,27,31)/p+1
InChIKeyOJEVGRBYSIFLBV-UHFFFAOYSA-O
XLogP3.55
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 4170829
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
N-(4-methylphenyl)-2-[3-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5074377
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954412
N-(5-chloro-2-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575489
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (CID 4132204) is N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is OJEVGRBYSIFLBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29ClN4O2S/c1-18-10-11-19(16-21(18)26)27-23(31)17-33-25-28-22-9-4-3-8-20(22)24(32)30(25)15-7-14-29-12-5-2-6-13-29/h3-4,8-11,16H,2,5-7,12-15,17H2,1H3,(H,27,31)/p+1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 486.06 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4132204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).