7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C22H27ClN6O2S — CID 55496964

IUPAC7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CCN(c2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-15-6-8-27(9-7-15)21-25-26-22(29(21)13-18-3-2-10-31-18)32-14-17-11-20(30)28-12-16(23)4-5-19(28)24-17/h4-5,11-12,15,18H,2-3,6-10,13-14H2,1H3
InChIKeyIHIBDGPYTIMICP-UHFFFAOYSA-N
MW475.02 g/mol
LogP3.65
Rot. Bonds6

About 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 55496964) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID55496964
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC Name7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CCN(c2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-15-6-8-27(9-7-15)21-25-26-22(29(21)13-18-3-2-10-31-18)32-14-17-11-20(30)28-12-16(23)4-5-19(28)24-17/h4-5,11-12,15,18H,2-3,6-10,13-14H2,1H3
InChIKeyIHIBDGPYTIMICP-UHFFFAOYSA-N
XLogP3.65
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525
3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 124883391
2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 17394847
2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46545042
3-methyl-7-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 24591582
2-(3-fluorophenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593982
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]morpholine
CID 42152697
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46688797
5-(4-chlorophenyl)-3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 42948980
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 55496964) is 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CC1CCN(c2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)n2CC2CCCO2)CC1.
What is the InChIKey of 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IHIBDGPYTIMICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-15-6-8-27(9-7-15)21-25-26-22(29(21)13-18-3-2-10-31-18)32-14-17-11-20(30)28-12-16(23)4-5-19(28)24-17/h4-5,11-12,15,18H,2-3,6-10,13-14H2,1H3.
What are the key properties of 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 475.02 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55496964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).