(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C20H20ClN3O5S2 — CID 3922240

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H20ClN3O5S2/c21-16-6-5-14(11-17(16)31(27,28)23-7-3-1-2-4-8-23)19(26)29-13-15-12-18(25)24-9-10-30-20(24)22-15/h5-6,9-12H,1-4,7-8,13H2
InChIKeyDKSCZNHRVMEVOT-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.33
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 3922240) has the molecular formula C20H20ClN3O5S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID3922240
Molecular FormulaC20H20ClN3O5S2
Molecular Weight481.98 g/mol
Exact Mass481.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H20ClN3O5S2/c21-16-6-5-14(11-17(16)31(27,28)23-7-3-1-2-4-8-23)19(26)29-13-15-12-18(25)24-9-10-30-20(24)22-15/h5-6,9-12H,1-4,7-8,13H2
InChIKeyDKSCZNHRVMEVOT-UHFFFAOYSA-N
XLogP3.33
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.33
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 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 42923598
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902935
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51660186
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(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 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 4986960
7-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2463648
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 43032422

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 3922240) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is DKSCZNHRVMEVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S2/c21-16-6-5-14(11-17(16)31(27,28)23-7-3-1-2-4-8-23)19(26)29-13-15-12-18(25)24-9-10-30-20(24)22-15/h5-6,9-12H,1-4,7-8,13H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 481.98 g/mol, XLogP of 3.33, 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 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 3922240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).