3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one

C20H27N3OS — CID 90631353

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCc1ccccc1C1CCN(C(=O)CCc2c(C)n[nH]c2C)CCS1
InChIInChI=1S/C20H27N3OS/c1-14-6-4-5-7-17(14)19-10-11-23(12-13-25-19)20(24)9-8-18-15(2)21-22-16(18)3/h4-7,19H,8-13H2,1-3H3,(H,21,22)
InChIKeyDGRWVVUMKXJLCG-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.97
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 90631353) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID90631353
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCc1ccccc1C1CCN(C(=O)CCc2c(C)n[nH]c2C)CCS1
InChIInChI=1S/C20H27N3OS/c1-14-6-4-5-7-17(14)19-10-11-23(12-13-25-19)20(24)9-8-18-15(2)21-22-16(18)3/h4-7,19H,8-13H2,1-3H3,(H,21,22)
InChIKeyDGRWVVUMKXJLCG-UHFFFAOYSA-N
XLogP3.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 121191599
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 125025151
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90631293
ethyl 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 110685572

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one (CID 90631353) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one is Cc1ccccc1C1CCN(C(=O)CCc2c(C)n[nH]c2C)CCS1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is DGRWVVUMKXJLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14-6-4-5-7-17(14)19-10-11-23(12-13-25-19)20(24)9-8-18-15(2)21-22-16(18)3/h4-7,19H,8-13H2,1-3H3,(H,21,22).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 357.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 90631353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).