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

C18H21N5O3S2 — CID 118470801

IUPAC3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)s1
InChIInChI=1S/C18H21N5O3S2/c1-11-4-5-13(28(25,26)22-6-3-7-24)8-14(11)15-9-21-18(19)17(23-15)16-10-20-12(2)27-16/h4-5,8-10,22,24H,3,6-7H2,1-2H3,(H2,19,21)
InChIKeyPJLCSHAJFXTJCY-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.13
Rot. Bonds7

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

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (PubChem CID 118470801) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
PubChem CID118470801
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)s1
InChIInChI=1S/C18H21N5O3S2/c1-11-4-5-13(28(25,26)22-6-3-7-24)8-14(11)15-9-21-18(19)17(23-15)16-10-20-12(2)27-16/h4-5,8-10,22,24H,3,6-7H2,1-2H3,(H2,19,21)
InChIKeyPJLCSHAJFXTJCY-UHFFFAOYSA-N
XLogP2.13
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (CID 118470801) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCCO)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The InChIKey is PJLCSHAJFXTJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-11-4-5-13(28(25,26)22-6-3-7-24)8-14(11)15-9-21-18(19)17(23-15)16-10-20-12(2)27-16/h4-5,8-10,22,24H,3,6-7H2,1-2H3,(H2,19,21).
What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 419.53 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).