2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C24H25N7O2S — CID 136754972

IUPAC2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H25N7O2S/c1-16(22-26-18-10-5-4-9-17(18)23(33)27-22)34-24-29-28-20(31(24)19-11-6-7-13-25-19)15-30-14-8-2-3-12-21(30)32/h4-7,9-11,13,16H,2-3,8,12,14-15H2,1H3,(H,26,27,33)/t16-/m0/s1
InChIKeyOHLOPPJODUJRJS-INIZCTEOSA-N
MW475.58 g/mol
LogP3.65
Rot. Bonds6

About 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136754972) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID136754972
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H25N7O2S/c1-16(22-26-18-10-5-4-9-17(18)23(33)27-22)34-24-29-28-20(31(24)19-11-6-7-13-25-19)15-30-14-8-2-3-12-21(30)32/h4-7,9-11,13,16H,2-3,8,12,14-15H2,1H3,(H,26,27,33)/t16-/m0/s1
InChIKeyOHLOPPJODUJRJS-INIZCTEOSA-N
XLogP3.65
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 2997774
2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135671512
2-[1-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137309153
2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136963340
1-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 31650066
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
2-[(1S)-1-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905067
3-[4-methyl-5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 135718133
2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923
2-[(1R)-1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905050
2-[(1S)-1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136814020

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 136754972) is 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is OHLOPPJODUJRJS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-16(22-26-18-10-5-4-9-17(18)23(33)27-22)34-24-29-28-20(31(24)19-11-6-7-13-25-19)15-30-14-8-2-3-12-21(30)32/h4-7,9-11,13,16H,2-3,8,12,14-15H2,1H3,(H,26,27,33)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 475.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136754972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).