7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C24H24ClFN6OS — CID 95329239

IUPAC7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](c1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C24H24ClFN6OS/c1-16(30-11-3-2-4-12-30)23-28-29-24(32(23)20-8-6-18(26)7-9-20)34-15-19-13-22(33)31-14-17(25)5-10-21(31)27-19/h5-10,13-14,16H,2-4,11-12,15H2,1H3/t16-/m0/s1
InChIKeySITMPCGAVQNBKN-INIZCTEOSA-N
MW499.02 g/mol
LogP4.91
Rot. Bonds6

About 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 95329239) has the molecular formula C24H24ClFN6OS and a molecular weight of 499.02 g/mol. Its IUPAC name is 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID95329239
Molecular FormulaC24H24ClFN6OS
Molecular Weight499.02 g/mol
Exact Mass498.14
IUPAC Name7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](c1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C24H24ClFN6OS/c1-16(30-11-3-2-4-12-30)23-28-29-24(32(23)20-8-6-18(26)7-9-20)34-15-19-13-22(33)31-14-17(25)5-10-21(31)27-19/h5-10,13-14,16H,2-4,11-12,15H2,1H3/t16-/m0/s1
InChIKeySITMPCGAVQNBKN-INIZCTEOSA-N
XLogP4.91
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one 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

1-[1-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 17486175
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 4146313
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610849
2-[[4-(4-chlorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136915549
1-[(1S)-1-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 25375327
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 95329239) is 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is C[C@@H](c1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)n1-c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SITMPCGAVQNBKN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClFN6OS/c1-16(30-11-3-2-4-12-30)23-28-29-24(32(23)20-8-6-18(26)7-9-20)34-15-19-13-22(33)31-14-17(25)5-10-21(31)27-19/h5-10,13-14,16H,2-4,11-12,15H2,1H3/t16-/m0/s1.
What are the key properties of 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 499.02 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95329239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).