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

C19H22ClN3O2S2 — CID 85153860

IUPAC2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCS(=O)c1ncc(C(=CC2CCCC2)C(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H22ClN3O2S2/c1-2-9-27(25)18-16(20)11-14(12-22-18)15(10-13-5-3-4-6-13)17(24)23-19-21-7-8-26-19/h7-8,10-13H,2-6,9H2,1H3,(H,21,23,24)
InChIKeyRMQSGXSLZCRUCA-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.92
Rot. Bonds7

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

2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 85153860) has the molecular formula C19H22ClN3O2S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID85153860
Molecular FormulaC19H22ClN3O2S2
Molecular Weight423.99 g/mol
Exact Mass423.08
IUPAC Name2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCS(=O)c1ncc(C(=CC2CCCC2)C(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H22ClN3O2S2/c1-2-9-27(25)18-16(20)11-14(12-22-18)15(10-13-5-3-4-6-13)17(24)23-19-21-7-8-26-19/h7-8,10-13H,2-6,9H2,1H3,(H,21,23,24)
InChIKeyRMQSGXSLZCRUCA-UHFFFAOYSA-N
XLogP4.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-(5-chloro-6-methylsulfinyl-3-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclopentylprop-2-enamide
CID 10477775
(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 87417274
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91240110
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
CID 10067480
(Z)-2-(1-benzothiophen-2-yl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10066738
methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate
CID 67485343
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315
(E)-3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 142933322
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 85153860) is 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide is CCCS(=O)c1ncc(C(=CC2CCCC2)C(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is RMQSGXSLZCRUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S2/c1-2-9-27(25)18-16(20)11-14(12-22-18)15(10-13-5-3-4-6-13)17(24)23-19-21-7-8-26-19/h7-8,10-13H,2-6,9H2,1H3,(H,21,23,24).
What are the key properties of 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 423.99 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 85153860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).