(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

C24H26FN5O2S — CID 41081261

IUPAC(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)nnc12
InChIInChI=1S/C24H26FN5O2S/c1-4-5-14-29-22(32)19-8-6-7-9-20(19)30-23(29)27-28-24(30)33-16(3)21(31)26-15(2)17-10-12-18(25)13-11-17/h6-13,15-16H,4-5,14H2,1-3H3,(H,26,31)/t15-,16+/m0/s1
InChIKeyWCFJGJLAMSWLPS-JKSUJKDBSA-N
MW467.57 g/mol
LogP4.34
Rot. Bonds8

About (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 41081261) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID41081261
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)nnc12
InChIInChI=1S/C24H26FN5O2S/c1-4-5-14-29-22(32)19-8-6-7-9-20(19)30-23(29)27-28-24(30)33-16(3)21(31)26-15(2)17-10-12-18(25)13-11-17/h6-13,15-16H,4-5,14H2,1-3H3,(H,26,31)/t15-,16+/m0/s1
InChIKeyWCFJGJLAMSWLPS-JKSUJKDBSA-N
XLogP4.34
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylpropyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623485
N-(furan-2-ylmethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 42981570
4-butyl-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685029
1-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55514937
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
N-[2-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623514
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005
4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46608221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 41081261) is (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is CCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)nnc12.
What is the InChIKey of (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is WCFJGJLAMSWLPS-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-4-5-14-29-22(32)19-8-6-7-9-20(19)30-23(29)27-28-24(30)33-16(3)21(31)26-15(2)17-10-12-18(25)13-11-17/h6-13,15-16H,4-5,14H2,1-3H3,(H,26,31)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
(2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 467.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 41081261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).