(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C20H21N3O5S2 — CID 51660186

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C20H21N3O5S2/c1-14-4-2-3-9-23(14)30(26,27)17-7-5-15(6-8-17)19(25)28-13-16-12-18(24)22-10-11-29-20(22)21-16/h5-8,10-12,14H,2-4,9,13H2,1H3/t14-/m0/s1
InChIKeyNSVHGHLKPBPXSE-AWEZNQCLSA-N
MW447.54 g/mol
LogP2.68
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 51660186) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID51660186
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C20H21N3O5S2/c1-14-4-2-3-9-23(14)30(26,27)17-7-5-15(6-8-17)19(25)28-13-16-12-18(24)22-10-11-29-20(22)21-16/h5-8,10-12,14H,2-4,9,13H2,1H3/t14-/m0/s1
InChIKeyNSVHGHLKPBPXSE-AWEZNQCLSA-N
XLogP2.68
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902935
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-ethylbenzoate
CID 2659498
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3922240
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274928
7-[[(2S)-2-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2655248
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 42923598
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 51660186) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is NSVHGHLKPBPXSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-14-4-2-3-9-23(14)30(26,27)17-7-5-15(6-8-17)19(25)28-13-16-12-18(24)22-10-11-29-20(22)21-16/h5-8,10-12,14H,2-4,9,13H2,1H3/t14-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 447.54 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 51660186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).