5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C18H20N6OS2 — CID 133345595

IUPAC5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(-c2cccnc2)nc(Sc2nnc(NCC3CCCO3)s2)c1C
InChIInChI=1S/C18H20N6OS2/c1-11-12(2)21-15(13-5-3-7-19-9-13)22-16(11)26-18-24-23-17(27-18)20-10-14-6-4-8-25-14/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,20,23)
InChIKeySRBDQKGAARRWSA-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.75
Rot. Bonds6

About 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 133345595) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID133345595
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC Name5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(-c2cccnc2)nc(Sc2nnc(NCC3CCCO3)s2)c1C
InChIInChI=1S/C18H20N6OS2/c1-11-12(2)21-15(13-5-3-7-19-9-13)22-16(11)26-18-24-23-17(27-18)20-10-14-6-4-8-25-14/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,20,23)
InChIKeySRBDQKGAARRWSA-UHFFFAOYSA-N
XLogP3.75
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-1,3-thiazol-2-amine
CID 39902652
N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2546848
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
5-(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 18191348
N-(cyclopropylmethyl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 133334209
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
5-methyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 64915572
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46639720
N-[[(2S)-oxolan-2-yl]methyl]-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 40811966
(3R)-3-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42000514
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 133345595) is 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Cc1nc(-c2cccnc2)nc(Sc2nnc(NCC3CCCO3)s2)c1C.
What is the InChIKey of 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SRBDQKGAARRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS2/c1-11-12(2)21-15(13-5-3-7-19-9-13)22-16(11)26-18-24-23-17(27-18)20-10-14-6-4-8-25-14/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,20,23).
What are the key properties of 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 400.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)sulfanyl-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133345595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).