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

C24H28FN7S — CID 143894715

IUPAC(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2csc(CN3CCNCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H28FN7S/c25-18-4-1-3-17(13-18)21-5-2-10-32(21)22(26)6-7-23-28-14-19(29-23)20-16-33-24(30-20)15-31-11-8-27-9-12-31/h1,3-4,6-7,13-14,16,21,26-27H,2,5,8-12,15H2,(H,28,29)/b7-6-,26-22-
InChIKeyQXNRUZVTKCTGBW-IVKISMCHSA-N
MW465.60 g/mol
LogP3.91
Rot. Bonds6

About (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 143894715) has the molecular formula C24H28FN7S and a molecular weight of 465.60 g/mol. Its IUPAC name is (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID143894715
Molecular FormulaC24H28FN7S
Molecular Weight465.60 g/mol
Exact Mass465.21
IUPAC Name(Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2csc(CN3CCNCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H28FN7S/c25-18-4-1-3-17(13-18)21-5-2-10-32(21)22(26)6-7-23-28-14-19(29-23)20-16-33-24(30-20)15-31-11-8-27-9-12-31/h1,3-4,6-7,13-14,16,21,26-27H,2,5,8-12,15H2,(H,28,29)/b7-6-,26-22-
InChIKeyQXNRUZVTKCTGBW-IVKISMCHSA-N
XLogP3.91
TPSA83.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
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 (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine (CID 143894715) is (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2csc(CN3CCNCC3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is QXNRUZVTKCTGBW-IVKISMCHSA-N. The full InChI is InChI=1S/C24H28FN7S/c25-18-4-1-3-17(13-18)21-5-2-10-32(21)22(26)6-7-23-28-14-19(29-23)20-16-33-24(30-20)15-31-11-8-27-9-12-31/h1,3-4,6-7,13-14,16,21,26-27H,2,5,8-12,15H2,(H,28,29)/b7-6-,26-22-.
What are the key properties of (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 465.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 143894715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).