N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H29ClN4O2S — CID 4625345

IUPACN-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC1CCN(CCCn2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1
InChIInChI=1S/C25H29ClN4O2S/c1-18-11-15-29(16-12-18)13-6-14-30-24(32)19-7-2-4-9-21(19)28-25(30)33-17-23(31)27-22-10-5-3-8-20(22)26/h2-5,7-10,18H,6,11-17H2,1H3,(H,27,31)
InChIKeyKIQMPLDUQLNUGR-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.90
Rot. Bonds8

About N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4625345) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4625345
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC NameN-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC1CCN(CCCn2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1
InChIInChI=1S/C25H29ClN4O2S/c1-18-11-15-29(16-12-18)13-6-14-30-24(32)19-7-2-4-9-21(19)28-25(30)33-17-23(31)27-22-10-5-3-8-20(22)26/h2-5,7-10,18H,6,11-17H2,1H3,(H,27,31)
InChIKeyKIQMPLDUQLNUGR-UHFFFAOYSA-N
XLogP4.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

FR-255595
CID 135532443
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CID 135414573
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135519937
3-[2-{[2-(diethylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(4-fluorobenzyl)propanamide
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CID 2574976
N-(2-chloro-5-nitrophenyl)-2-{[3-(1-methoxypropan-2-yl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}propanamide
CID 4307460
2-{3-[4-(2-Chlorophenyl)piperazin-1-yl]-3-oxopropyl}quinazolin-4(3H)-one
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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4625345) is N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is CC1CCN(CCCn2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is KIQMPLDUQLNUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-18-11-15-29(16-12-18)13-6-14-30-24(32)19-7-2-4-9-21(19)28-25(30)33-17-23(31)27-22-10-5-3-8-20(22)26/h2-5,7-10,18H,6,11-17H2,1H3,(H,27,31).
What are the key properties of N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.05 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4625345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).