(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

C20H21N5O4S2 — CID 58203924

IUPAC(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C20H21N5O4S2/c1-31(27,28)25-7-5-24(6-8-25)20(26)19-23-18-15-3-2-13(14-11-21-22-12-14)10-16(15)29-9-4-17(18)30-19/h2-3,10-12H,4-9H2,1H3,(H,21,22)
InChIKeySOBGYDGEJGZAQF-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.85
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (PubChem CID 58203924) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
PubChem CID58203924
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C20H21N5O4S2/c1-31(27,28)25-7-5-24(6-8-25)20(26)19-23-18-15-3-2-13(14-11-21-22-12-14)10-16(15)29-9-4-17(18)30-19/h2-3,10-12H,4-9H2,1H3,(H,21,22)
InChIKeySOBGYDGEJGZAQF-UHFFFAOYSA-N
XLogP1.85
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (CID 58203924) is (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is CS(=O)(=O)N1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The InChIKey is SOBGYDGEJGZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-31(27,28)25-7-5-24(6-8-25)20(26)19-23-18-15-3-2-13(14-11-21-22-12-14)10-16(15)29-9-4-17(18)30-19/h2-3,10-12H,4-9H2,1H3,(H,21,22).
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
(4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone has a molecular weight of 459.55 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is sourced from PubChem (CID 58203924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).