3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

C12H17N3O4S2 — CID 76906251

IUPAC3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCCN1S(=O)(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C12H17N3O4S2/c1-9-4-2-3-7-15(9)21(18,19)14-12-13-8-10(20-12)5-6-11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyYWCDAQNTQGBUBE-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76906251) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76906251
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCCN1S(=O)(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C12H17N3O4S2/c1-9-4-2-3-7-15(9)21(18,19)14-12-13-8-10(20-12)5-6-11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyYWCDAQNTQGBUBE-UHFFFAOYSA-N
XLogP1.77
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
3-[2-(1-cyanoethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77072879
4-[(2-methylpiperidin-1-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 63651770
6-[(2-methylpiperidin-1-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 63641694
3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76988878
2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43210819
3-methyl-5-[(2-methylpiperidin-1-yl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
CID 60869218
(E)-3-[2-(oxolane-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 109374924
3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971183
2-chloro-5-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 60862727
3-methyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43107263

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76906251) is 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is CC1CCCCN1S(=O)(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YWCDAQNTQGBUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-9-4-2-3-7-15(9)21(18,19)14-12-13-8-10(20-12)5-6-11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpiperidin-1-yl)sulfonylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76906251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).