3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C22H27ClN6O3S — CID 50837176

IUPAC3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)NC3CCCC3)nnc12
InChIInChI=1S/C22H27ClN6O3S/c1-13(2)24-18(30)9-10-28-20(32)16-11-14(23)7-8-17(16)29-21(28)26-27-22(29)33-12-19(31)25-15-5-3-4-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyBFMBODWYUURMKV-UHFFFAOYSA-N
MW491.02 g/mol
LogP2.76
Rot. Bonds8

About 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 50837176) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
PubChem CID50837176
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)NC3CCCC3)nnc12
InChIInChI=1S/C22H27ClN6O3S/c1-13(2)24-18(30)9-10-28-20(32)16-11-14(23)7-8-17(16)29-21(28)26-27-22(29)33-12-19(31)25-15-5-3-4-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyBFMBODWYUURMKV-UHFFFAOYSA-N
XLogP2.76
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide
CID 50837240
N-cyclooctyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41338785
N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 92888190
3-[1-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837174
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
N-cyclohexyl-2-[1-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl]acetamide
CID 1429295
N-cyclohexyl-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50837244
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
N-cyclopentyl-3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50837148
3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50837079
4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291
N-cyclohexyl-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774477

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 50837176) is 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)NC3CCCC3)nnc12.
What is the InChIKey of 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
The InChIKey is BFMBODWYUURMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-13(2)24-18(30)9-10-28-20(32)16-11-14(23)7-8-17(16)29-21(28)26-27-22(29)33-12-19(31)25-15-5-3-4-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?
3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 491.02 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 50837176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).