3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C18H21N3O3S2 — CID 91341147

IUPAC3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(C(=CC2CCCC2)C(=O)Nc2nccs2)cn1
InChIInChI=1S/C18H21N3O3S2/c1-2-26(23,24)16-8-7-14(12-20-16)15(11-13-5-3-4-6-13)17(22)21-18-19-9-10-25-18/h7-13H,2-6H2,1H3,(H,19,21,22)
InChIKeyJAQLNNSCUIDQEP-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.54
Rot. Bonds6

About 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 91341147) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID91341147
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1ccc(C(=CC2CCCC2)C(=O)Nc2nccs2)cn1
InChIInChI=1S/C18H21N3O3S2/c1-2-26(23,24)16-8-7-14(12-20-16)15(11-13-5-3-4-6-13)17(22)21-18-19-9-10-25-18/h7-13H,2-6H2,1H3,(H,19,21,22)
InChIKeyJAQLNNSCUIDQEP-UHFFFAOYSA-N
XLogP3.54
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.54
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

(E)-3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 142933322
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
CID 87419485
CID 87419485
3-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)-2-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 90794078
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
CID 10067480
2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 85153860
(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 87417274
2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91240110
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 123572673
(Z)-2-(1-benzothiophen-2-yl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10066738
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 91341147) is 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is CCS(=O)(=O)c1ccc(C(=CC2CCCC2)C(=O)Nc2nccs2)cn1.
What is the InChIKey of 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is JAQLNNSCUIDQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-2-26(23,24)16-8-7-14(12-20-16)15(11-13-5-3-4-6-13)17(22)21-18-19-9-10-25-18/h7-13H,2-6H2,1H3,(H,19,21,22).
What are the key properties of 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 91341147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).