1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone

C17H21N3OS — CID 90631274

IUPAC1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
SMILESCc1ccccc1C1CCN(C(=O)Cn2cccn2)CCS1
InChIInChI=1S/C17H21N3OS/c1-14-5-2-3-6-15(14)16-7-10-19(11-12-22-16)17(21)13-20-9-4-8-18-20/h2-6,8-9,16H,7,10-13H2,1H3
InChIKeyNIXUBBYWMIQPMK-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.90
Rot. Bonds3

About 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone

1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone (PubChem CID 90631274) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
PubChem CID90631274
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
SMILESCc1ccccc1C1CCN(C(=O)Cn2cccn2)CCS1
InChIInChI=1S/C17H21N3OS/c1-14-5-2-3-6-15(14)16-7-10-19(11-12-22-16)17(21)13-20-9-4-8-18-20/h2-6,8-9,16H,7,10-13H2,1H3
InChIKeyNIXUBBYWMIQPMK-UHFFFAOYSA-N
XLogP2.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[Methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 24790635
US10617680, Example 168
CID 135355552
1-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-2-(benzylthio)ethanone
CID 52907342
2-(1-pyrrolyl)-1-[(S)-7-(o-tolyl)-1,4-thiazepan-4-yl]-1-ethanone
CID 100037045
1-[(3S)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 42526507
1-(2,5-Dimethyl-3-phenylpyrrolidin-1-yl)-2-pyrazol-1-ylethanone
CID 71874019
N-[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-N-methyl-2-propylsulfanylacetamide
CID 72130165
(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 95200182
1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
CID 164642589
(R)-3-(Phenylmethylthio)-1-(1H-pyrazol-1-yl)butan-1-one
CID 86278073
2-[(4-fluorophenyl)methylsulfanyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 16575391
1-(1H-pyrazol-1-ylacetyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 50979324

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone (CID 90631274) is 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone is Cc1ccccc1C1CCN(C(=O)Cn2cccn2)CCS1.
What is the InChIKey of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
The InChIKey is NIXUBBYWMIQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-14-5-2-3-6-15(14)16-7-10-19(11-12-22-16)17(21)13-20-9-4-8-18-20/h2-6,8-9,16H,7,10-13H2,1H3.
What are the key properties of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone?
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone has a molecular weight of 315.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 90631274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).