2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide

C9H13N3O2S2 — CID 116644653

IUPAC2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide
SMILESCC#CCCNS(=O)(=O)c1sc(N)nc1C
InChIInChI=1S/C9H13N3O2S2/c1-3-4-5-6-11-16(13,14)8-7(2)12-9(10)15-8/h11H,5-6H2,1-2H3,(H2,10,12)
InChIKeyOIERGRBDXBOOAG-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.73
Rot. Bonds4

About 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide

2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide (PubChem CID 116644653) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide
PubChem CID116644653
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide
SMILESCC#CCCNS(=O)(=O)c1sc(N)nc1C
InChIInChI=1S/C9H13N3O2S2/c1-3-4-5-6-11-16(13,14)8-7(2)12-9(10)15-8/h11H,5-6H2,1-2H3,(H2,10,12)
InChIKeyOIERGRBDXBOOAG-UHFFFAOYSA-N
XLogP0.73
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-Thiazolesulfonylfluoride, 2-amino-4-methyl-
CID 270743
N-(2-fluorocyclopropyl)-4-methyl-2-(methylamino)-1,3-thiazole-5-sulfonamide
CID 60127666
2-(Ethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-sulfonamide
CID 88085846
2-amino-4-methyl-N-(3,3,3-trifluoropropyl)-1,3-thiazole-5-sulfonamide
CID 63946014
2-amino-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-sulfonamide
CID 63946409
2-amino-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-sulfonamide
CID 63946588
2-amino-4-methyl-N-propyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-sulfonamide
CID 63946612
2-amino-N,4-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-sulfonamide
CID 63946807
2-amino-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-sulfonamide
CID 63946819
2-amino-N,4-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazole-5-sulfonamide
CID 65536763
4-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonamide
CID 83047388
2-amino-4-methyl-N-(2,2,3,3-tetrafluoropropyl)-1,3-thiazole-5-sulfonamide
CID 106294637

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide (CID 116644653) is 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide is CC#CCCNS(=O)(=O)c1sc(N)nc1C.
What is the InChIKey of 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide?
The InChIKey is OIERGRBDXBOOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-3-4-5-6-11-16(13,14)8-7(2)12-9(10)15-8/h11H,5-6H2,1-2H3,(H2,10,12).
What are the key properties of 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide?
2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide has a molecular weight of 259.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-pent-3-ynyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 116644653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).