N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H25N5O3S — CID 30849691

IUPACN-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCOc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1
InChIInChI=1S/C24H25N5O3S/c1-28-22(31)19-11-10-16(21(30)25-17-7-3-4-8-17)13-20(19)29-23(28)26-27-24(29)33-14-15-6-5-9-18(12-15)32-2/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H,25,30)
InChIKeyHUVSBPRWBNYGRM-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.55
Rot. Bonds6

About N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 30849691) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID30849691
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCOc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1
InChIInChI=1S/C24H25N5O3S/c1-28-22(31)19-11-10-16(21(30)25-17-7-3-4-8-17)13-20(19)29-23(28)26-27-24(29)33-14-15-6-5-9-18(12-15)32-2/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H,25,30)
InChIKeyHUVSBPRWBNYGRM-UHFFFAOYSA-N
XLogP3.55
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774535
1-[(3-chlorophenyl)methylsulfanyl]-N-cyclopentyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774524
N-cyclohexyl-1-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774477
N-cyclopentyl-4-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774474
1-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774567
1-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentyl-4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245006
8-chloro-1-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298582
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774529
N-cyclopentyl-3-[1-[(3-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 50837148
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111392
2-[2-(benzylamino)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775462
2-[2-(3-chlorophenyl)-2-oxoethyl]-N-cyclohexyl-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775377

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 30849691) is N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is COc1cccc(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1.
What is the InChIKey of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is HUVSBPRWBNYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-28-22(31)19-11-10-16(21(30)25-17-7-3-4-8-17)13-20(19)29-23(28)26-27-24(29)33-14-15-6-5-9-18(12-15)32-2/h5-6,9-13,17H,3-4,7-8,14H2,1-2H3,(H,25,30).
What are the key properties of N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 30849691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).