4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide

C17H18N4O4S2 — CID 164587611

IUPAC4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide
SMILESCOc1cc(-c2nc(Nc3ccc(S(N)=O)cc3)sc2CO)cc(OC)n1
InChIInChI=1S/C17H18N4O4S2/c1-24-14-7-10(8-15(20-14)25-2)16-13(9-22)26-17(21-16)19-11-3-5-12(6-4-11)27(18)23/h3-8,22H,9,18H2,1-2H3,(H,19,21)
InChIKeyNKWKQLWXAXMWJQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.44
Rot. Bonds7

About 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide

4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide (PubChem CID 164587611) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide
PubChem CID164587611
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide
SMILESCOc1cc(-c2nc(Nc3ccc(S(N)=O)cc3)sc2CO)cc(OC)n1
InChIInChI=1S/C17H18N4O4S2/c1-24-14-7-10(8-15(20-14)25-2)16-13(9-22)26-17(21-16)19-11-3-5-12(6-4-11)27(18)23/h3-8,22H,9,18H2,1-2H3,(H,19,21)
InChIKeyNKWKQLWXAXMWJQ-UHFFFAOYSA-N
XLogP2.44
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide with MolForge

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Related Compounds

4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 164587760
4-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonic acid
CID 164587766
2-[4-(4-methoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetic acid
CID 3145343
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
CID 1111717
[2-amino-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82133850
ethane;[2-(3-methylanilino)-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
CID 143863469
[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
CID 164587647
2-[[4-(2,6-dimethyl-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 175979037
2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 56695440
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[5-(hydroxymethyl)-2-(4-sulfamoylanilino)-1,3-thiazol-4-yl]-N-propan-2-ylbenzenesulfonamide
CID 175979030

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide?
The IUPAC name of 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide (CID 164587611) is 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide.
What is the SMILES notation for 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide?
The canonical SMILES for 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide is COc1cc(-c2nc(Nc3ccc(S(N)=O)cc3)sc2CO)cc(OC)n1.
What is the InChIKey of 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide?
The InChIKey is NKWKQLWXAXMWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-24-14-7-10(8-15(20-14)25-2)16-13(9-22)26-17(21-16)19-11-3-5-12(6-4-11)27(18)23/h3-8,22H,9,18H2,1-2H3,(H,19,21).
What are the key properties of 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide?
4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide has a molecular weight of 406.49 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dimethoxy-4-pyridinyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]benzenesulfinamide is sourced from PubChem (CID 164587611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).