(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

C18H22FN3OS — CID 95151195

IUPAC(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C18H22FN3OS/c1-14(12-15-4-2-5-16(19)13-15)17(23)21-7-3-8-22(10-9-21)18-20-6-11-24-18/h2,4-6,11,13-14H,3,7-10,12H2,1H3/t14-/m0/s1
InChIKeyRWSQWZDBBOFTPY-AWEZNQCLSA-N
MW347.46 g/mol
LogP3.20
Rot. Bonds4

About (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one

(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 95151195) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID95151195
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C18H22FN3OS/c1-14(12-15-4-2-5-16(19)13-15)17(23)21-7-3-8-22(10-9-21)18-20-6-11-24-18/h2,4-6,11,13-14H,3,7-10,12H2,1H3/t14-/m0/s1
InChIKeyRWSQWZDBBOFTPY-AWEZNQCLSA-N
XLogP3.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
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CID 95250771
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
3-(3-fluorophenyl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-2-methylpropan-1-one
CID 126766788
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 48508752
2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 24708603
2-(3-propan-2-ylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 55821876
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one (CID 95151195) is (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one is C[C@@H](Cc1cccc(F)c1)C(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RWSQWZDBBOFTPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-14(12-15-4-2-5-16(19)13-15)17(23)21-7-3-8-22(10-9-21)18-20-6-11-24-18/h2,4-6,11,13-14H,3,7-10,12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one?
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 347.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 95151195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).