3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide

C19H20FN3O3S2 — CID 85122297

IUPAC3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(Nc1ncc(F)s1)C(=CC1CCCC1)c1ccc(S(=O)(=O)C2CC2)nc1
InChIInChI=1S/C19H20FN3O3S2/c20-16-11-22-19(27-16)23-18(24)15(9-12-3-1-2-4-12)13-5-8-17(21-10-13)28(25,26)14-6-7-14/h5,8-12,14H,1-4,6-7H2,(H,22,23,24)
InChIKeySZTWCAGERZSDLA-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.83
Rot. Bonds6

About 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide

3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 85122297) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID85122297
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(Nc1ncc(F)s1)C(=CC1CCCC1)c1ccc(S(=O)(=O)C2CC2)nc1
InChIInChI=1S/C19H20FN3O3S2/c20-16-11-22-19(27-16)23-18(24)15(9-12-3-1-2-4-12)13-5-8-17(21-10-13)28(25,26)14-6-7-14/h5,8-12,14H,1-4,6-7H2,(H,22,23,24)
InChIKeySZTWCAGERZSDLA-UHFFFAOYSA-N
XLogP3.83
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.83
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-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)-2-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 90794078
CID 87419485
CID 87419485
(E)-3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 142933322
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide
CID 91442219
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 123302367
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 87324842
(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
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
(E)-2-(5-chloro-6-methylsulfinyl-3-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclopentylprop-2-enamide
CID 10477775

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide (CID 85122297) is 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide is O=C(Nc1ncc(F)s1)C(=CC1CCCC1)c1ccc(S(=O)(=O)C2CC2)nc1.
What is the InChIKey of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is SZTWCAGERZSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c20-16-11-22-19(27-16)23-18(24)15(9-12-3-1-2-4-12)13-5-8-17(21-10-13)28(25,26)14-6-7-14/h5,8-12,14H,1-4,6-7H2,(H,22,23,24).
What are the key properties of 3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide?
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 3.83, 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-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 85122297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).