1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C26H29N5O4S — CID 50774433

IUPAC1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC(=O)c3ccc(OC)cc3)nnc12
InChIInChI=1S/C26H29N5O4S/c1-5-12-30-24(34)20-11-8-18(23(33)27-14-16(2)3)13-21(20)31-25(30)28-29-26(31)36-15-22(32)17-6-9-19(35-4)10-7-17/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,27,33)
InChIKeyQVOBSXNPQLYLME-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.82
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774433) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50774433
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC(=O)c3ccc(OC)cc3)nnc12
InChIInChI=1S/C26H29N5O4S/c1-5-12-30-24(34)20-11-8-18(23(33)27-14-16(2)3)13-21(20)31-25(30)28-29-26(31)36-15-22(32)17-6-9-19(35-4)10-7-17/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,27,33)
InChIKeyQVOBSXNPQLYLME-UHFFFAOYSA-N
XLogP3.82
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Related Compounds

1-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774432
N,4-bis(2-methylpropyl)-5-oxo-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774408
1-benzylsulfanyl-4-(3-methylbutyl)-N-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 122245018
N-[(2R)-butan-2-yl]-1-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92867702
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511864
1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493537
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284325
1-[(2-chlorophenyl)methylsulfanyl]-N,4-bis(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 46318757
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
2-benzyl-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774890
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284354
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774433) is 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC(=O)c3ccc(OC)cc3)nnc12.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is QVOBSXNPQLYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-5-12-30-24(34)20-11-8-18(23(33)27-14-16(2)3)13-21(20)31-25(30)28-29-26(31)36-15-22(32)17-6-9-19(35-4)10-7-17/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,27,33).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).