(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide

C15H17N3O3S2 — CID 91643667

IUPAC(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NS(=O)(=O)c2cccnc2)s1
InChIInChI=1S/C15H17N3O3S2/c1-15(2,3)14-17-9-11(22-14)6-7-13(19)18-23(20,21)12-5-4-8-16-10-12/h4-10H,1-3H3,(H,18,19)/b7-6+
InChIKeyDSSCCYLJIFXMDB-VOTSOKGWSA-N
MW351.45 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide (PubChem CID 91643667) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide
PubChem CID91643667
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide
SMILESCC(C)(C)c1ncc(/C=C/C(=O)NS(=O)(=O)c2cccnc2)s1
InChIInChI=1S/C15H17N3O3S2/c1-15(2,3)14-17-9-11(22-14)6-7-13(19)18-23(20,21)12-5-4-8-16-10-12/h4-10H,1-3H3,(H,18,19)/b7-6+
InChIKeyDSSCCYLJIFXMDB-VOTSOKGWSA-N
XLogP2.35
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-5-methylphenyl)-N-pyridin-3-ylsulfonylprop-2-enamide
CID 71894427
3-(5-bromo-2-methoxyphenyl)-N-pyridin-3-ylsulfonylprop-2-enamide
CID 71894423
(2S)-2-[[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-methylbutanamide
CID 96562634
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111470305
N-(2-amino-2-methylpropyl)pyridine-3-sulfonamide
CID 115303456
(2R)-2-methoxy-2-phenyl-N-pyridin-3-ylsulfonylacetamide
CID 95301779
2-methyl-3-phenyl-N-pyridin-3-ylsulfonylpropanamide
CID 59892161
1-methyl-N-pyridin-3-ylsulfonylcyclopropane-1-carboxamide
CID 139006914
2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 24691769
(2S)-2-hydroxy-3-(pyridin-3-ylsulfonylamino)propanoic acid
CID 104935920
2-(4-methoxyphenoxy)-N-pyridin-3-ylsulfonylacetamide
CID 75415184
(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 109374911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide (CID 91643667) is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide is CC(C)(C)c1ncc(/C=C/C(=O)NS(=O)(=O)c2cccnc2)s1.
What is the InChIKey of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide?
The InChIKey is DSSCCYLJIFXMDB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-15(2,3)14-17-9-11(22-14)6-7-13(19)18-23(20,21)12-5-4-8-16-10-12/h4-10H,1-3H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide?
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide has a molecular weight of 351.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-pyridin-3-ylsulfonylprop-2-enamide is sourced from PubChem (CID 91643667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).