N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C18H22ClN5O2S — CID 92888190

IUPACN-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)N[C@@H](C)CC)nnc12
InChIInChI=1S/C18H22ClN5O2S/c1-4-8-23-16(26)13-9-12(19)6-7-14(13)24-17(23)21-22-18(24)27-10-15(25)20-11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,25)/t11-/m0/s1
InChIKeyXPVPMHVIVQASMU-NSHDSACASA-N
MW407.93 g/mol
LogP3.11
Rot. Bonds7

About N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 92888190) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID92888190
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC NameN-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)N[C@@H](C)CC)nnc12
InChIInChI=1S/C18H22ClN5O2S/c1-4-8-23-16(26)13-9-12(19)6-7-14(13)24-17(23)21-22-18(24)27-10-15(25)20-11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,25)/t11-/m0/s1
InChIKeyXPVPMHVIVQASMU-NSHDSACASA-N
XLogP3.11
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-1-[(4-chlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298587
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
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 92898419
2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 50768996
N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493521
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
N-(2-chloro-4-methylphenyl)-2-[(8-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 50769014
N-[(2S)-butan-2-yl]-3-[1-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 92898404
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-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493043
N-[(2R)-butan-2-yl]-3-[1-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 92898405

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)N[C@@H](C)CC)nnc12.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is XPVPMHVIVQASMU-NSHDSACASA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-4-8-23-16(26)13-9-12(19)6-7-14(13)24-17(23)21-22-18(24)27-10-15(25)20-11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,25)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 407.93 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(7-chloro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 92888190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).