2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H25N7OS2 — CID 51513548

IUPAC2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)nc2s1
InChIInChI=1S/C22H25N7OS2/c1-3-18-27-29-19(30)11-16(24-21(29)32-18)13-31-22-26-25-20(15-8-6-10-23-12-15)28(22)17-9-5-4-7-14(17)2/h6,8,10-12,14,17H,3-5,7,9,13H2,1-2H3/t14-,17+/m1/s1
InChIKeyPIYMPOBUMUKDQM-PBHICJAKSA-N
MW467.62 g/mol
LogP4.41
Rot. Bonds6

About 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51513548) has the molecular formula C22H25N7OS2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51513548
Molecular FormulaC22H25N7OS2
Molecular Weight467.62 g/mol
Exact Mass467.16
IUPAC Name2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)nc2s1
InChIInChI=1S/C22H25N7OS2/c1-3-18-27-29-19(30)11-16(24-21(29)32-18)13-31-22-26-25-20(15-8-6-10-23-12-15)28(22)17-9-5-4-7-14(17)2/h6,8,10-12,14,17H,3-5,7,9,13H2,1-2H3/t14-,17+/m1/s1
InChIKeyPIYMPOBUMUKDQM-PBHICJAKSA-N
XLogP4.41
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46486444
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
1-[2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856750
1-[2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856748
2-methyl-7-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482363
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 40856814
2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 98419038
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856798
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694
7-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46623361

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51513548) is 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)nc2s1.
What is the InChIKey of 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PIYMPOBUMUKDQM-PBHICJAKSA-N. The full InChI is InChI=1S/C22H25N7OS2/c1-3-18-27-29-19(30)11-16(24-21(29)32-18)13-31-22-26-25-20(15-8-6-10-23-12-15)28(22)17-9-5-4-7-14(17)2/h6,8,10-12,14,17H,3-5,7,9,13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 467.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51513548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).