1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone

C16H19N3OS — CID 90629468

IUPAC1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(13-19-9-4-8-17-19)18-10-7-15(21-12-11-18)14-5-2-1-3-6-14/h1-6,8-9,15H,7,10-13H2
InChIKeyCRNYDAIEVGBTGE-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.59
Rot. Bonds3

About 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone

1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone (PubChem CID 90629468) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
PubChem CID90629468
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(13-19-9-4-8-17-19)18-10-7-15(21-12-11-18)14-5-2-1-3-6-14/h1-6,8-9,15H,7,10-13H2
InChIKeyCRNYDAIEVGBTGE-UHFFFAOYSA-N
XLogP2.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
3-[2-oxo-2-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethyl]-1,3-oxazolidin-2-one
CID 99884162
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
CID 73169000
2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629497
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90631293
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 56822661
1-(2-pyrazol-1-ylacetyl)piperidine-4-carbohydrazide
CID 63573929
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755

Frequently Asked Questions

What is the IUPAC name of 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
The IUPAC name of 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone (CID 90629468) is 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
The InChIKey is CRNYDAIEVGBTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-16(13-19-9-4-8-17-19)18-10-7-15(21-12-11-18)14-5-2-1-3-6-14/h1-6,8-9,15H,7,10-13H2.
What are the key properties of 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone?
1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone has a molecular weight of 301.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone is sourced from PubChem (CID 90629468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).