(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide

C16H17N3O2S2 — CID 94131967

IUPAC(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C16H17N3O2S2/c20-14(6-5-13-4-2-9-22-13)19-8-1-3-12(11-19)15(21)18-16-17-7-10-23-16/h2,4-7,9-10,12H,1,3,8,11H2,(H,17,18,21)/b6-5+/t12-/m1/s1
InChIKeyHJVYHSHCMNPLAW-BTDICHCPSA-N
MW347.47 g/mol
LogP3.10
Rot. Bonds4

About (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide

(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide (PubChem CID 94131967) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
PubChem CID94131967
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1CCCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C16H17N3O2S2/c20-14(6-5-13-4-2-9-22-13)19-8-1-3-12(11-19)15(21)18-16-17-7-10-23-16/h2,4-7,9-10,12H,1,3,8,11H2,(H,17,18,21)/b6-5+/t12-/m1/s1
InChIKeyHJVYHSHCMNPLAW-BTDICHCPSA-N
XLogP3.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94131947
(3S)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94638871
(3R)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94816093
1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55810868
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
3-N-(1,3-thiazol-2-yl)-1-N-(1-thiophen-2-ylpropyl)piperidine-1,3-dicarboxamide
CID 55931373
1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55813504
1-(4-cyclopentyloxybenzoyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55961185
N-(1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826163
(3S)-1-N-(pyridin-2-ylmethyl)-3-N-(1,3-thiazol-2-yl)piperidine-1,3-dicarboxamide
CID 94656232
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55811027
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide (CID 94131967) is (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide is O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)/C=C/c2cccs2)C1.
What is the InChIKey of (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is HJVYHSHCMNPLAW-BTDICHCPSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c20-14(6-5-13-4-2-9-22-13)19-8-1-3-12(11-19)15(21)18-16-17-7-10-23-16/h2,4-7,9-10,12H,1,3,8,11H2,(H,17,18,21)/b6-5+/t12-/m1/s1.
What are the key properties of (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide?
(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 94131967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).