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

C18H21N5O4S2 — CID 11339532

IUPAC4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1
InChIInChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22)
InChIKeyWQZVTNFUNLTGDW-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.88
Rot. Bonds8

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

4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 11339532) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID11339532
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1
InChIInChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22)
InChIKeyWQZVTNFUNLTGDW-UHFFFAOYSA-N
XLogP1.88
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 11339532) is 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1.
What is the InChIKey of 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is WQZVTNFUNLTGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22).
What are the key properties of 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 435.53 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 11339532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).