1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C21H25FN4O2S — CID 23849053

IUPAC1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1nc(CN2CCCN(C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)CC2)cs1
InChIInChI=1S/C21H25FN4O2S/c1-15-23-18(14-29-15)13-24-7-2-8-25(10-9-24)21(28)16-11-20(27)26(12-16)19-5-3-17(22)4-6-19/h3-6,14,16H,2,7-13H2,1H3
InChIKeyCYQOVGYFNKUULH-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.68
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 23849053) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID23849053
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1nc(CN2CCCN(C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)CC2)cs1
InChIInChI=1S/C21H25FN4O2S/c1-15-23-18(14-29-15)13-24-7-2-8-25(10-9-24)21(28)16-11-20(27)26(12-16)19-5-3-17(22)4-6-19/h3-6,14,16H,2,7-13H2,1H3
InChIKeyCYQOVGYFNKUULH-UHFFFAOYSA-N
XLogP2.68
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 60578396
1-methyl-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-2-one
CID 56812611
cyclohexyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 110714326
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635
(4,4-difluoropyrrolidin-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 120954792
(3S)-1-(4-methylphenyl)-5-oxo-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 30135085
7-bicyclo[4.1.0]heptanyl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 46972591
1-(4-fluorophenyl)-4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 71800783
1-(4-methylsulfanylphenyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43072731
(4R)-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 31405037
(4S)-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 30857950

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 23849053) is 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1nc(CN2CCCN(C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)CC2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CYQOVGYFNKUULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-15-23-18(14-29-15)13-24-7-2-8-25(10-9-24)21(28)16-11-20(27)26(12-16)19-5-3-17(22)4-6-19/h3-6,14,16H,2,7-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 416.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 23849053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).