7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H18N4OS2 — CID 9209147

IUPAC7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12
InChIInChI=1S/C19H18N4OS2/c1-12-11-25-19-20-13(9-17(24)23(12)19)10-22-8-4-6-15(22)18-21-14-5-2-3-7-16(14)26-18/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3/t15-/m1/s1
InChIKeyVJGMZJHQEQNBJU-OAHLLOKOSA-N
MW382.51 g/mol
LogP4.01
Rot. Bonds3

About 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9209147) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID9209147
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12
InChIInChI=1S/C19H18N4OS2/c1-12-11-25-19-20-13(9-17(24)23(12)19)10-22-8-4-6-15(22)18-21-14-5-2-3-7-16(14)26-18/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3/t15-/m1/s1
InChIKeyVJGMZJHQEQNBJU-OAHLLOKOSA-N
XLogP4.01
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8709358
7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95592870
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]-1,3-benzothiazole
CID 86916384
methyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
CID 42926266
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 9209147) is 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)n12.
What is the InChIKey of 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VJGMZJHQEQNBJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-12-11-25-19-20-13(9-17(24)23(12)19)10-22-8-4-6-15(22)18-21-14-5-2-3-7-16(14)26-18/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3/t15-/m1/s1.
What are the key properties of 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 382.51 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9209147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).