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

C17H18BrN3OS2 — CID 91442219

IUPACN-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide
SMILESCSc1ccc(C(=CC2CCCC2)C(=O)Nc2ncc(Br)s2)cn1
InChIInChI=1S/C17H18BrN3OS2/c1-23-15-7-6-12(9-19-15)13(8-11-4-2-3-5-11)16(22)21-17-20-10-14(18)24-17/h6-11H,2-5H2,1H3,(H,20,21,22)
InChIKeyROEWMDJBZKETEG-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.23
Rot. Bonds5

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

N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide (PubChem CID 91442219) has the molecular formula C17H18BrN3OS2 and a molecular weight of 424.39 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide
PubChem CID91442219
Molecular FormulaC17H18BrN3OS2
Molecular Weight424.39 g/mol
Exact Mass423.01
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide
SMILESCSc1ccc(C(=CC2CCCC2)C(=O)Nc2ncc(Br)s2)cn1
InChIInChI=1S/C17H18BrN3OS2/c1-23-15-7-6-12(9-19-15)13(8-11-4-2-3-5-11)16(22)21-17-20-10-14(18)24-17/h6-11H,2-5H2,1H3,(H,20,21,22)
InChIKeyROEWMDJBZKETEG-UHFFFAOYSA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide
CID 85122297
(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-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
N-(5-bromo-1,3-thiazol-2-yl)cyclooctanecarboxamide
CID 65018719
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
(E)-2-(5-chloro-6-methylsulfinyl-3-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclopentylprop-2-enamide
CID 10477775
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
CID 10067480
methyl 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetate
CID 53352081

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide (CID 91442219) is N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide is CSc1ccc(C(=CC2CCCC2)C(=O)Nc2ncc(Br)s2)cn1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide?
The InChIKey is ROEWMDJBZKETEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS2/c1-23-15-7-6-12(9-19-15)13(8-11-4-2-3-5-11)16(22)21-17-20-10-14(18)24-17/h6-11H,2-5H2,1H3,(H,20,21,22).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide?
N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide has a molecular weight of 424.39 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 91442219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).