4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one

C15H22N4OS — CID 82525997

IUPAC4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one
SMILESCCCn1c(C)cc(C)c(-c2nnc(NC(C)C)s2)c1=O
InChIInChI=1S/C15H22N4OS/c1-6-7-19-11(5)8-10(4)12(14(19)20)13-17-18-15(21-13)16-9(2)3/h8-9H,6-7H2,1-5H3,(H,16,18)
InChIKeyMRBQGCXASUMWQK-UHFFFAOYSA-N
MW306.44 g/mol
LogP3.21
Rot. Bonds5

About 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one

4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one (PubChem CID 82525997) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one
PubChem CID82525997
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one
SMILESCCCn1c(C)cc(C)c(-c2nnc(NC(C)C)s2)c1=O
InChIInChI=1S/C15H22N4OS/c1-6-7-19-11(5)8-10(4)12(14(19)20)13-17-18-15(21-13)16-9(2)3/h8-9H,6-7H2,1-5H3,(H,16,18)
InChIKeyMRBQGCXASUMWQK-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one (CID 82525997) is 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one is CCCn1c(C)cc(C)c(-c2nnc(NC(C)C)s2)c1=O.
What is the InChIKey of 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one?
The InChIKey is MRBQGCXASUMWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-6-7-19-11(5)8-10(4)12(14(19)20)13-17-18-15(21-13)16-9(2)3/h8-9H,6-7H2,1-5H3,(H,16,18).
What are the key properties of 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one?
4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one has a molecular weight of 306.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]-1-propylpyridin-2-one is sourced from PubChem (CID 82525997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).