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

C19H17F2N3OS2 — CID 90631580

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H17F2N3OS2/c20-12-3-4-14(21)13(10-12)17-5-6-24(7-9-27-17)19(25)16-11-15(22-23-16)18-2-1-8-26-18/h1-4,8,10-11,17H,5-7,9H2,(H,22,23)
InChIKeyDLPABLYCZUJTOW-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.74
Rot. Bonds3

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

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 90631580) has the molecular formula C19H17F2N3OS2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID90631580
Molecular FormulaC19H17F2N3OS2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)[nH]n1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H17F2N3OS2/c20-12-3-4-14(21)13(10-12)17-5-6-24(7-9-27-17)19(25)16-11-15(22-23-16)18-2-1-8-26-18/h1-4,8,10-11,17H,5-7,9H2,(H,22,23)
InChIKeyDLPABLYCZUJTOW-UHFFFAOYSA-N
XLogP4.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
7-(2,5-difluorophenyl)-N-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90631895
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355098
7-(2,5-difluorophenyl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90631907
[4-(1-aminoethyl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 119516719
[4-(3-aminopropoxy)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119661567
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 70848747
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 55790065

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 90631580) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(-c2cccs2)[nH]n1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is DLPABLYCZUJTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS2/c20-12-3-4-14(21)13(10-12)17-5-6-24(7-9-27-17)19(25)16-11-15(22-23-16)18-2-1-8-26-18/h1-4,8,10-11,17H,5-7,9H2,(H,22,23).
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 405.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 90631580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).