3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide

C18H23N5O3S2 — CID 20647107

IUPAC3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIInChI=1S/C18H23N5O3S2/c1-13-17(14(2)26-23-13)28(24,25)21-11-6-3-5-10-20-18-22-16(12-27-18)15-8-4-7-9-19-15/h4,7-9,12,21H,3,5-6,10-11H2,1-2H3,(H,20,22)
InChIKeyJQRAGQZTBUWXPB-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.37
Rot. Bonds10

About 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide (PubChem CID 20647107) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide
PubChem CID20647107
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIInChI=1S/C18H23N5O3S2/c1-13-17(14(2)26-23-13)28(24,25)21-11-6-3-5-10-20-18-22-16(12-27-18)15-8-4-7-9-19-15/h4,7-9,12,21H,3,5-6,10-11H2,1-2H3,(H,20,22)
InChIKeyJQRAGQZTBUWXPB-UHFFFAOYSA-N
XLogP3.37
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide (CID 20647107) is 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1.
What is the InChIKey of 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide?
The InChIKey is JQRAGQZTBUWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-13-17(14(2)26-23-13)28(24,25)21-11-6-3-5-10-20-18-22-16(12-27-18)15-8-4-7-9-19-15/h4,7-9,12,21H,3,5-6,10-11H2,1-2H3,(H,20,22).
What are the key properties of 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide has a molecular weight of 421.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 20647107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).