6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride

C20H23Cl2N5O2S — CID 159236429

IUPAC6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride
SMILESCC(C)c1nc2sc(N3CCC[C@@H]3C(=O)CCc3ccccn3)nn2c(=O)c1Cl.Cl
InChIInChI=1S/C20H22ClN5O2S.ClH/c1-12(2)17-16(21)18(28)26-19(23-17)29-20(24-26)25-11-5-7-14(25)15(27)9-8-13-6-3-4-10-22-13;/h3-4,6,10,12,14H,5,7-9,11H2,1-2H3;1H/t14-;/m1./s1
InChIKeyATAFBCFUJBEASG-PFEQFJNWSA-N
MW468.41 g/mol
LogP3.92
Rot. Bonds6

About 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride

6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride (PubChem CID 159236429) has the molecular formula C20H23Cl2N5O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride
PubChem CID159236429
Molecular FormulaC20H23Cl2N5O2S
Molecular Weight468.41 g/mol
Exact Mass467.09
IUPAC Name6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride
SMILESCC(C)c1nc2sc(N3CCC[C@@H]3C(=O)CCc3ccccn3)nn2c(=O)c1Cl.Cl
InChIInChI=1S/C20H22ClN5O2S.ClH/c1-12(2)17-16(21)18(28)26-19(23-17)29-20(24-26)25-11-5-7-14(25)15(27)9-8-13-6-3-4-10-22-13;/h3-4,6,10,12,14H,5,7-9,11H2,1-2H3;1H/t14-;/m1./s1
InChIKeyATAFBCFUJBEASG-PFEQFJNWSA-N
XLogP3.92
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
1-(5-oxo-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 53212749
3-phenyl-1-[(2R)-1-(7-propyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidin-2-yl]propan-1-one
CID 159476809
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
1-(1-benzylsulfonylazetidin-2-yl)-3-pyridin-2-ylpropan-1-one
CID 23546132
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160792966
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
1-[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 95777652
1-[(2R)-1-[7-ethyl-5-(propan-2-yloxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
CID 159506046
2-(azepan-1-yl)-5-oxo-N-(pyridin-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 20942887

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride (CID 159236429) is 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride is CC(C)c1nc2sc(N3CCC[C@@H]3C(=O)CCc3ccccn3)nn2c(=O)c1Cl.Cl.
What is the InChIKey of 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
The InChIKey is ATAFBCFUJBEASG-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H22ClN5O2S.ClH/c1-12(2)17-16(21)18(28)26-19(23-17)29-20(24-26)25-11-5-7-14(25)15(27)9-8-13-6-3-4-10-22-13;/h3-4,6,10,12,14H,5,7-9,11H2,1-2H3;1H/t14-;/m1./s1.
What are the key properties of 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride?
6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride has a molecular weight of 468.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-propan-2-yl-2-[(2R)-2-(3-pyridin-2-ylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 159236429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).