(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine

C24H27FN6S — CID 136950071

IUPAC(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2csc(N3CCCCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H27FN6S/c25-18-7-4-6-17(14-18)21-8-5-13-31(21)22(26)9-10-23-27-15-19(28-23)20-16-32-24(29-20)30-11-2-1-3-12-30/h4,6-7,9-10,14-16,21,26H,1-3,5,8,11-13H2,(H,27,28)/b10-9-,26-22-
InChIKeyWNZPOPLXNCJREW-TXVBKZQUSA-N
MW450.59 g/mol
LogP5.49
Rot. Bonds5

About (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine

(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 136950071) has the molecular formula C24H27FN6S and a molecular weight of 450.59 g/mol. Its IUPAC name is (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID136950071
Molecular FormulaC24H27FN6S
Molecular Weight450.59 g/mol
Exact Mass450.20
IUPAC Name(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2csc(N3CCCCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H27FN6S/c25-18-7-4-6-17(14-18)21-8-5-13-31(21)22(26)9-10-23-27-15-19(28-23)20-16-32-24(29-20)30-11-2-1-3-12-30/h4,6-7,9-10,14-16,21,26H,1-3,5,8,11-13H2,(H,27,28)/b10-9-,26-22-
InChIKeyWNZPOPLXNCJREW-TXVBKZQUSA-N
XLogP5.49
TPSA71.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine with MolForge

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Related Compounds

2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole
CID 14742545
2-(1H-imidazol-5-ylmethyl)-4-quinolin-8-yl-1,3-thiazole
CID 14742548
1-(4-Phenylthiazol-2-yl)-4-(thiophen-2-yl)-1h-imidazol-2-amine
CID 9927279
4-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-(4-methylphenyl)-1,3-thiazol-2-amine dihydrobromide
CID 11958912
2-[(5-methyl-1H-imidazol-4-yl)methyl]-4-phenyl-1,3-thiazole
CID 14742527
4-(2-Fluoro-phenyl)-2-(5-methyl-1H-imidazol-4-ylmethyl)-thiazole
CID 14742528
2-Ethylsulfanyl-4-[4-(4-fluoro-phenyl)-2-methylsulfanyl-1H-imidazol-5-yl]-pyridine
CID 24906154
N-Cyclohexyl-4-(4-(4-fluorophenyl)-2-(isopropylthio)-1Himidazol-5-yl)pyridin-2-amine
CID 53237689
4-N,4-N-diethyl-2-methyl-1-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 58911028
Antitumor agent-3
CID 73427118
US9670204, 226 N-(6-(4-((1H-imidazol-2-yl)methyl)piperazin-1-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78427642
US9670204, 192 N-(6-(4-((1H-imidazol-5-yl)methyl)piperazin-1-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 90420651

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine (CID 136950071) is (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2csc(N3CCCCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is WNZPOPLXNCJREW-TXVBKZQUSA-N. The full InChI is InChI=1S/C24H27FN6S/c25-18-7-4-6-17(14-18)21-8-5-13-31(21)22(26)9-10-23-27-15-19(28-23)20-16-32-24(29-20)30-11-2-1-3-12-30/h4,6-7,9-10,14-16,21,26H,1-3,5,8,11-13H2,(H,27,28)/b10-9-,26-22-.
What are the key properties of (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 450.59 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 136950071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).