3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide

C22H26N4O3S2 — CID 118470222

IUPAC3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NC4CCC(O)CC4)ccc3C)cnc2N)s1
InChIInChI=1S/C22H26N4O3S2/c1-13-3-8-18(31(28,29)26-16-4-6-17(27)7-5-16)10-19(13)15-9-20(22(23)25-11-15)21-12-24-14(2)30-21/h3,8-12,16-17,26-27H,4-7H2,1-2H3,(H2,23,25)
InChIKeyFFRDFQZNAIEKKG-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.65
Rot. Bonds5

About 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide

3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide (PubChem CID 118470222) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
PubChem CID118470222
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NC4CCC(O)CC4)ccc3C)cnc2N)s1
InChIInChI=1S/C22H26N4O3S2/c1-13-3-8-18(31(28,29)26-16-4-6-17(27)7-5-16)10-19(13)15-9-20(22(23)25-11-15)21-12-24-14(2)30-21/h3,8-12,16-17,26-27H,4-7H2,1-2H3,(H2,23,25)
InChIKeyFFRDFQZNAIEKKG-UHFFFAOYSA-N
XLogP3.65
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide (CID 118470222) is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide is Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NC4CCC(O)CC4)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
The InChIKey is FFRDFQZNAIEKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-13-3-8-18(31(28,29)26-16-4-6-17(27)7-5-16)10-19(13)15-9-20(22(23)25-11-15)21-12-24-14(2)30-21/h3,8-12,16-17,26-27H,4-7H2,1-2H3,(H2,23,25).
What are the key properties of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).