4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C24H25FN4O3S — CID 45161671

IUPAC4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(CN2CC(OCc3ccncc3)CN(C(=O)Cc3ccc(F)cc3)CC2=O)cs1
InChIInChI=1S/C24H25FN4O3S/c1-17-27-21(16-33-17)11-28-12-22(32-15-19-6-8-26-9-7-19)13-29(14-24(28)31)23(30)10-18-2-4-20(25)5-3-18/h2-9,16,22H,10-15H2,1H3
InChIKeyMDMXZEVDTQPJDU-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.98
Rot. Bonds7

About 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45161671) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45161671
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(CN2CC(OCc3ccncc3)CN(C(=O)Cc3ccc(F)cc3)CC2=O)cs1
InChIInChI=1S/C24H25FN4O3S/c1-17-27-21(16-33-17)11-28-12-22(32-15-19-6-8-26-9-7-19)13-29(14-24(28)31)23(30)10-18-2-4-20(25)5-3-18/h2-9,16,22H,10-15H2,1H3
InChIKeyMDMXZEVDTQPJDU-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26221720
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-4-[2-(4-methylsulfanylphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26145780
6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
CID 122540013
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679
(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26146329
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26144470
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4R)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900920

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45161671) is 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is Cc1nc(CN2CC(OCc3ccncc3)CN(C(=O)Cc3ccc(F)cc3)CC2=O)cs1.
What is the InChIKey of 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is MDMXZEVDTQPJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c1-17-27-21(16-33-17)11-28-12-22(32-15-19-6-8-26-9-7-19)13-29(14-24(28)31)23(30)10-18-2-4-20(25)5-3-18/h2-9,16,22H,10-15H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 468.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45161671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).