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

C19H27N3OS — CID 95592870

IUPAC7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCC[C@H]3CC3CCCCC3)cc(=O)n12
InChIInChI=1S/C19H27N3OS/c1-14-13-24-19-20-16(11-18(23)22(14)19)12-21-9-5-8-17(21)10-15-6-3-2-4-7-15/h11,13,15,17H,2-10,12H2,1H3/t17-/m0/s1
InChIKeyDSHBLSAICVOTNK-KRWDZBQOSA-N
MW345.51 g/mol
LogP4.00
Rot. Bonds4

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

7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 95592870) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID95592870
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN3CCC[C@H]3CC3CCCCC3)cc(=O)n12
InChIInChI=1S/C19H27N3OS/c1-14-13-24-19-20-16(11-18(23)22(14)19)12-21-9-5-8-17(21)10-15-6-3-2-4-7-15/h11,13,15,17H,2-10,12H2,1H3/t17-/m0/s1
InChIKeyDSHBLSAICVOTNK-KRWDZBQOSA-N
XLogP4.00
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[(3R)-3-ethylpiperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92854225
7-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60638725
methyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
CID 42926266
3-methyl-7-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92849796
7-[(4-aminopiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908930
3-methyl-7-[[3-(methylaminomethyl)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119914835
7-[(3-hydroxypiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47103117
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
tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 98730606
7-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17396980
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-2-carbonitrile
CID 79086339
7-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 110881828

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 95592870) is 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN3CCC[C@H]3CC3CCCCC3)cc(=O)n12.
What is the InChIKey of 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DSHBLSAICVOTNK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-14-13-24-19-20-16(11-18(23)22(14)19)12-21-9-5-8-17(21)10-15-6-3-2-4-7-15/h11,13,15,17H,2-10,12H2,1H3/t17-/m0/s1.
What are the key properties of 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 345.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 95592870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).