2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C23H33N5O3S — CID 97264271

IUPAC2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCSc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C23H33N5O3S/c1-23(2)11-17-18(12-24)22(32-3)26-21(19(17)15-31-23)28-8-6-27(7-9-28)14-20(29)25-13-16-5-4-10-30-16/h16H,4-11,13-15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyMURUWRCMXRHVIV-INIZCTEOSA-N
MW459.62 g/mol
LogP1.94
Rot. Bonds6

About 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 97264271) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID97264271
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCSc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C23H33N5O3S/c1-23(2)11-17-18(12-24)22(32-3)26-21(19(17)15-31-23)28-8-6-27(7-9-28)14-20(29)25-13-16-5-4-10-30-16/h16H,4-11,13-15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyMURUWRCMXRHVIV-INIZCTEOSA-N
XLogP1.94
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 29105278
2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97263540
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 60500146
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94544768
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 91831331
2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124852044
2-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 137122893
2-(2-cyano-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 131910556
2-(4-hydroxypiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 27070171
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1279854
2-(4-formylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 62655740
6-(4-acetylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 910170

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 97264271) is 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CSc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is MURUWRCMXRHVIV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-23(2)11-17-18(12-24)22(32-3)26-21(19(17)15-31-23)28-8-6-27(7-9-28)14-20(29)25-13-16-5-4-10-30-16/h16H,4-11,13-15H2,1-3H3,(H,25,29)/t16-/m0/s1.
What are the key properties of 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 97264271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).