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

C23H25FN6OS — CID 137155013

IUPAC1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=Cc1ncc(-c2csc(N3CCOCC3)n2)[nH]1)N1CCCC1c1ccccc1F
InChIInChI=1S/C23H25FN6OS/c24-17-5-2-1-4-16(17)20-6-3-9-30(20)21(25)7-8-22-26-14-18(27-22)19-15-32-23(28-19)29-10-12-31-13-11-29/h1-2,4-5,7-8,14-15,20,25H,3,6,9-13H2,(H,26,27)/b8-7?,25-21+
InChIKeyOBIYGQLESWSJRR-ZGCJPTENSA-N
MW452.56 g/mol
LogP4.34
Rot. Bonds5

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

1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 137155013) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID137155013
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=Cc1ncc(-c2csc(N3CCOCC3)n2)[nH]1)N1CCCC1c1ccccc1F
InChIInChI=1S/C23H25FN6OS/c24-17-5-2-1-4-16(17)20-6-3-9-30(20)21(25)7-8-22-26-14-18(27-22)19-15-32-23(28-19)29-10-12-31-13-11-29/h1-2,4-5,7-8,14-15,20,25H,3,6,9-13H2,(H,26,27)/b8-7?,25-21+
InChIKeyOBIYGQLESWSJRR-ZGCJPTENSA-N
XLogP4.34
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine (CID 137155013) is 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(\C=Cc1ncc(-c2csc(N3CCOCC3)n2)[nH]1)N1CCCC1c1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is OBIYGQLESWSJRR-ZGCJPTENSA-N. The full InChI is InChI=1S/C23H25FN6OS/c24-17-5-2-1-4-16(17)20-6-3-9-30(20)21(25)7-8-22-26-14-18(27-22)19-15-32-23(28-19)29-10-12-31-13-11-29/h1-2,4-5,7-8,14-15,20,25H,3,6,9-13H2,(H,26,27)/b8-7?,25-21+.
What are the key properties of 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 452.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 137155013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).