(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide

C18H18N6OS — CID 10067480

IUPAC(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
SMILESO=C(Nc1nccs1)/C(=C/C1CCCC1)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C18H18N6OS/c25-17(23-18-20-7-8-26-18)15(9-13-3-1-2-4-13)14-5-6-16(21-10-14)24-12-19-11-22-24/h5-13H,1-4H2,(H,20,23,25)/b15-9+
InChIKeyNLLKTKOXGOLCDL-OQLLNIDSSA-N
MW366.45 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide

(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 10067480) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
PubChem CID10067480
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
SMILESO=C(Nc1nccs1)/C(=C/C1CCCC1)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C18H18N6OS/c25-17(23-18-20-7-8-26-18)15(9-13-3-1-2-4-13)14-5-6-16(21-10-14)24-12-19-11-22-24/h5-13H,1-4H2,(H,20,23,25)/b15-9+
InChIKeyNLLKTKOXGOLCDL-OQLLNIDSSA-N
XLogP3.33
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
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
N-(1,3-thiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601007
(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
2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 85153860
(Z)-2-(1-benzothiophen-2-yl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10066738
N-cyano-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 79194159
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 107847089
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 167869416

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide (CID 10067480) is (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide is O=C(Nc1nccs1)/C(=C/C1CCCC1)c1ccc(-n2cncn2)nc1.
What is the InChIKey of (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is NLLKTKOXGOLCDL-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H18N6OS/c25-17(23-18-20-7-8-26-18)15(9-13-3-1-2-4-13)14-5-6-16(21-10-14)24-12-19-11-22-24/h5-13H,1-4H2,(H,20,23,25)/b15-9+.
What are the key properties of (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide?
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 366.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 10067480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).