2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18N4O2S — CID 95785036

IUPAC2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc([C@H]2OCCC[C@H]2Nc2nn3c(=O)ccnc3s2)cc1
InChIInChI=1S/C17H18N4O2S/c1-11-4-6-12(7-5-11)15-13(3-2-10-23-15)19-16-20-21-14(22)8-9-18-17(21)24-16/h4-9,13,15H,2-3,10H2,1H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyURZIUXHSCIMDNC-UKRRQHHQSA-N
MW342.42 g/mol
LogP2.79
Rot. Bonds3

About 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 95785036) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID95785036
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc([C@H]2OCCC[C@H]2Nc2nn3c(=O)ccnc3s2)cc1
InChIInChI=1S/C17H18N4O2S/c1-11-4-6-12(7-5-11)15-13(3-2-10-23-15)19-16-20-21-14(22)8-9-18-17(21)24-16/h4-9,13,15H,2-3,10H2,1H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyURZIUXHSCIMDNC-UKRRQHHQSA-N
XLogP2.79
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133407048
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133435746
1-methyl-N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
CID 96565943
(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine
CID 124508072
6-methyl-N-[(2R,3S)-2-(4-methylphenyl)oxan-3-yl]-2-pyridin-2-ylpyrimidin-4-amine
CID 95785042
N-[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]oxane-4-carboxamide
CID 95964708
3-methyl-N-[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]thiophene-2-carboxamide
CID 95964683
(2S,3R)-2-(4-methylphenyl)oxan-3-amine
CID 95757199
2-methyl-3-(methylamino)-N-[2-(4-methylphenyl)oxan-3-yl]propanamide;hydrochloride
CID 119818126
N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 99812603
N-[(2R,3S)-2-(4-methylphenyl)oxan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 95964717
3-amino-N-[2-(4-methylphenyl)oxan-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119818112

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 95785036) is 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc([C@H]2OCCC[C@H]2Nc2nn3c(=O)ccnc3s2)cc1.
What is the InChIKey of 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is URZIUXHSCIMDNC-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-4-6-12(7-5-11)15-13(3-2-10-23-15)19-16-20-21-14(22)8-9-18-17(21)24-16/h4-9,13,15H,2-3,10H2,1H3,(H,19,20)/t13-,15-/m1/s1.
What are the key properties of 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 342.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-2-(4-methylphenyl)oxan-3-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 95785036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).