1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C27H40N6O3S — CID 75547391

IUPAC1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(NC(=O)CSC2=NNC3N(CC(C)C)C(=O)C4CCC(C(=O)NC(C)C)CC4N23)c(C)c1
InChIInChI=1S/C27H40N6O3S/c1-15(2)13-32-25(36)20-9-8-19(24(35)28-16(3)4)12-22(20)33-26(32)30-31-27(33)37-14-23(34)29-21-10-7-17(5)11-18(21)6/h7,10-11,15-16,19-20,22,26,30H,8-9,12-14H2,1-6H3,(H,28,35)(H,29,34)
InChIKeyYSMQAOWYFHLVMZ-UHFFFAOYSA-N
MW528.72 g/mol
LogP3.24
Rot. Bonds7

About 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75547391) has the molecular formula C27H40N6O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75547391
Molecular FormulaC27H40N6O3S
Molecular Weight528.72 g/mol
Exact Mass528.29
IUPAC Name1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(NC(=O)CSC2=NNC3N(CC(C)C)C(=O)C4CCC(C(=O)NC(C)C)CC4N23)c(C)c1
InChIInChI=1S/C27H40N6O3S/c1-15(2)13-32-25(36)20-9-8-19(24(35)28-16(3)4)12-22(20)33-26(32)30-31-27(33)37-14-23(34)29-21-10-7-17(5)11-18(21)6/h7,10-11,15-16,19-20,22,26,30H,8-9,12-14H2,1-6H3,(H,28,35)(H,29,34)
InChIKeyYSMQAOWYFHLVMZ-UHFFFAOYSA-N
XLogP3.24
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.72
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide 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

N-(2,4-dimethylphenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038735
3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 75270417
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-cyclopentylsulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 6456804
N-(2,4-dimethylphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038876
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
N-(2,4-dimethylphenyl)cyclopropanecarboxamide
CID 5066654
2-(2-amino-2-oxoethyl)-N,4-bis(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75548206
2-(cyclopropylmethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 54924969
2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75548116
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75547391) is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(NC(=O)CSC2=NNC3N(CC(C)C)C(=O)C4CCC(C(=O)NC(C)C)CC4N23)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is YSMQAOWYFHLVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O3S/c1-15(2)13-32-25(36)20-9-8-19(24(35)28-16(3)4)12-22(20)33-26(32)30-31-27(33)37-14-23(34)29-21-10-7-17(5)11-18(21)6/h7,10-11,15-16,19-20,22,26,30H,8-9,12-14H2,1-6H3,(H,28,35)(H,29,34).
What are the key properties of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75547391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).