(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C19H19N3OS2 — CID 90632597

IUPAC(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C19H19N3OS2/c23-19(16-13-15(20-21-16)14-5-2-1-3-6-14)22-9-8-18(25-12-10-22)17-7-4-11-24-17/h1-7,11,13,18H,8-10,12H2,(H,20,21)
InChIKeyWHWNMGQCESEWGY-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.46
Rot. Bonds3

About (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632597) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632597
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C19H19N3OS2/c23-19(16-13-15(20-21-16)14-5-2-1-3-6-14)22-9-8-18(25-12-10-22)17-7-4-11-24-17/h1-7,11,13,18H,8-10,12H2,(H,20,21)
InChIKeyWHWNMGQCESEWGY-UHFFFAOYSA-N
XLogP4.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632819
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632581
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99878546
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632597) is (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is WHWNMGQCESEWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c23-19(16-13-15(20-21-16)14-5-2-1-3-6-14)22-9-8-18(25-12-10-22)17-7-4-11-24-17/h1-7,11,13,18H,8-10,12H2,(H,20,21).
What are the key properties of (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 369.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).