(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

C26H28FN3O2S — CID 55531394

IUPAC(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1nc(COc2cccc(/C=C/C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)c2)cs1
InChIInChI=1S/C26H28FN3O2S/c1-20-28-24(19-33-20)18-32-25-5-2-4-21(16-25)8-11-26(31)30-13-3-12-29(14-15-30)17-22-6-9-23(27)10-7-22/h2,4-11,16,19H,3,12-15,17-18H2,1H3/b11-8+
InChIKeyWMJUGTURVKSTKM-DHZHZOJOSA-N
MW465.59 g/mol
LogP4.92
Rot. Bonds7

About (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 55531394) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID55531394
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1nc(COc2cccc(/C=C/C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)c2)cs1
InChIInChI=1S/C26H28FN3O2S/c1-20-28-24(19-33-20)18-32-25-5-2-4-21(16-25)8-11-26(31)30-13-3-12-29(14-15-30)17-22-6-9-23(27)10-7-22/h2,4-11,16,19H,3,12-15,17-18H2,1H3/b11-8+
InChIKeyWMJUGTURVKSTKM-DHZHZOJOSA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 55531394) is (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is Cc1nc(COc2cccc(/C=C/C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)c2)cs1.
What is the InChIKey of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is WMJUGTURVKSTKM-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-20-28-24(19-33-20)18-32-25-5-2-4-21(16-25)8-11-26(31)30-13-3-12-29(14-15-30)17-22-6-9-23(27)10-7-22/h2,4-11,16,19H,3,12-15,17-18H2,1H3/b11-8+.
What are the key properties of (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 465.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 55531394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).