3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide

C23H23N5O3S2 — CID 174512129

IUPAC3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1c(-c2ccnc(Nc3cccc(S(=O)(=O)NCCc4ccccc4)c3)n2)sc(=O)n1C
InChIInChI=1S/C23H23N5O3S2/c1-16-21(32-23(29)28(16)2)20-12-13-24-22(27-20)26-18-9-6-10-19(15-18)33(30,31)25-14-11-17-7-4-3-5-8-17/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,24,26,27)
InChIKeyKQBZFFQVDHIDAR-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.48
Rot. Bonds8

About 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide

3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 174512129) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID174512129
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1c(-c2ccnc(Nc3cccc(S(=O)(=O)NCCc4ccccc4)c3)n2)sc(=O)n1C
InChIInChI=1S/C23H23N5O3S2/c1-16-21(32-23(29)28(16)2)20-12-13-24-22(27-20)26-18-9-6-10-19(15-18)33(30,31)25-14-11-17-7-4-3-5-8-17/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,24,26,27)
InChIKeyKQBZFFQVDHIDAR-UHFFFAOYSA-N
XLogP3.48
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide (CID 174512129) is 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide is Cc1c(-c2ccnc(Nc3cccc(S(=O)(=O)NCCc4ccccc4)c3)n2)sc(=O)n1C.
What is the InChIKey of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is KQBZFFQVDHIDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-16-21(32-23(29)28(16)2)20-12-13-24-22(27-20)26-18-9-6-10-19(15-18)33(30,31)25-14-11-17-7-4-3-5-8-17/h3-10,12-13,15,25H,11,14H2,1-2H3,(H,24,26,27).
What are the key properties of 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide?
3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 481.60 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 174512129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).