[(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone

C20H20N4OS — CID 124609158

IUPAC[(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2c3ccccc3S[C@H](C)[C@H]2C)cnn1-c1ccccn1
InChIInChI=1S/C20H20N4OS/c1-13-15(3)26-18-9-5-4-8-17(18)23(13)20(25)16-12-22-24(14(16)2)19-10-6-7-11-21-19/h4-13,15H,1-3H3/t13-,15-/m1/s1
InChIKeyCCMVILNMTMICPZ-UKRRQHHQSA-N
MW364.47 g/mol
LogP4.11
Rot. Bonds2

About [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone

[(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone (PubChem CID 124609158) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
PubChem CID124609158
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name[(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2c3ccccc3S[C@H](C)[C@H]2C)cnn1-c1ccccn1
InChIInChI=1S/C20H20N4OS/c1-13-15(3)26-18-9-5-4-8-17(18)23(13)20(25)16-12-22-24(14(16)2)19-10-6-7-11-21-19/h4-13,15H,1-3H3/t13-,15-/m1/s1
InChIKeyCCMVILNMTMICPZ-UKRRQHHQSA-N
XLogP4.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone (CID 124609158) is [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone is Cc1c(C(=O)N2c3ccccc3S[C@H](C)[C@H]2C)cnn1-c1ccccn1.
What is the InChIKey of [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
The InChIKey is CCMVILNMTMICPZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13-15(3)26-18-9-5-4-8-17(18)23(13)20(25)16-12-22-24(14(16)2)19-10-6-7-11-21-19/h4-13,15H,1-3H3/t13-,15-/m1/s1.
What are the key properties of [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone?
[(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone has a molecular weight of 364.47 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 124609158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).