4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one

C16H21N3OS — CID 106383617

IUPAC4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCC1(c2ccccc2)CN(Cc2csc(=O)[nH]2)CCCN1
InChIInChI=1S/C16H21N3OS/c1-16(13-6-3-2-4-7-13)12-19(9-5-8-17-16)10-14-11-21-15(20)18-14/h2-4,6-7,11,17H,5,8-10,12H2,1H3,(H,18,20)
InChIKeyOAXGTCZYICUYHP-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.15
Rot. Bonds3

About 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one

4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106383617) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one
PubChem CID106383617
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one
SMILESCC1(c2ccccc2)CN(Cc2csc(=O)[nH]2)CCCN1
InChIInChI=1S/C16H21N3OS/c1-16(13-6-3-2-4-7-13)12-19(9-5-8-17-16)10-14-11-21-15(20)18-14/h2-4,6-7,11,17H,5,8-10,12H2,1H3,(H,18,20)
InChIKeyOAXGTCZYICUYHP-UHFFFAOYSA-N
XLogP2.15
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-methyl-3-phenyl-1,4-diazepane
CID 64871911
1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane
CID 64870128
1-[(4-bromothiophen-2-yl)methyl]-3-methyl-3-phenylpiperazine
CID 64834481
3-methyl-3-phenyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane
CID 64870129
1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane
CID 64944603
5-[(3-methyl-3-phenylpiperazin-1-yl)methyl]-1,3-thiazole
CID 112644804
1-[(4-bromophenyl)methyl]-3-methyl-3-phenylpiperazine
CID 64832086
1-(2,2-dimethylpropyl)-3-methyl-3-phenylpiperazine
CID 64925313
3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
CID 64944879
3-methyl-1-[(3-methylphenyl)methyl]-3-phenylpiperazine
CID 64832083
3-methyl-1-(2-methylsulfanylethyl)-3-phenylpiperazine
CID 64954623
3-methyl-1-(2-methylcyclopropyl)-3-phenyl-1,4-diazepane
CID 64950363

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one (CID 106383617) is 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one is CC1(c2ccccc2)CN(Cc2csc(=O)[nH]2)CCCN1.
What is the InChIKey of 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OAXGTCZYICUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(13-6-3-2-4-7-13)12-19(9-5-8-17-16)10-14-11-21-15(20)18-14/h2-4,6-7,11,17H,5,8-10,12H2,1H3,(H,18,20).
What are the key properties of 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one?
4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 303.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-3-phenyl-1,4-diazepan-1-yl)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106383617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).