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

C21H26N4O3S2 — CID 118469998

IUPAC3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1nc(-c2cc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)cs1
InChIInChI=1S/C21H26N4O3S2/c1-13-5-6-16(30(27,28)24-8-7-21(3,4)26)10-17(13)15-9-18(20(22)23-11-15)19-12-29-14(2)25-19/h5-6,9-12,24,26H,7-8H2,1-4H3,(H2,22,23)
InChIKeyYNMYVNBIKCDIFI-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.51
Rot. Bonds7

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

3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 118469998) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID118469998
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1nc(-c2cc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)cs1
InChIInChI=1S/C21H26N4O3S2/c1-13-5-6-16(30(27,28)24-8-7-21(3,4)26)10-17(13)15-9-18(20(22)23-11-15)19-12-29-14(2)25-19/h5-6,9-12,24,26H,7-8H2,1-4H3,(H2,22,23)
InChIKeyYNMYVNBIKCDIFI-UHFFFAOYSA-N
XLogP3.51
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.51
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-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 118469998) is 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1nc(-c2cc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)cs1.
What is the InChIKey of 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is YNMYVNBIKCDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-13-5-6-16(30(27,28)24-8-7-21(3,4)26)10-17(13)15-9-18(20(22)23-11-15)19-12-29-14(2)25-19/h5-6,9-12,24,26H,7-8H2,1-4H3,(H2,22,23).
What are the key properties of 3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 446.60 g/mol, XLogP of 3.51, 7 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-4-yl)-3-pyridinyl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).