1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C16H19N3OS — CID 97008361

IUPAC1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2C[C@H](C)Sc3ccccc32)c1
InChIInChI=1S/C16H19N3OS/c1-12-9-17-18(10-12)8-7-16(20)19-11-13(2)21-15-6-4-3-5-14(15)19/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyAQORXFSETBSDLB-ZDUSSCGKSA-N
MW301.42 g/mol
LogP3.11
Rot. Bonds3

About 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 97008361) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID97008361
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2C[C@H](C)Sc3ccccc32)c1
InChIInChI=1S/C16H19N3OS/c1-12-9-17-18(10-12)8-7-16(20)19-11-13(2)21-15-6-4-3-5-14(15)19/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyAQORXFSETBSDLB-ZDUSSCGKSA-N
XLogP3.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 97008361) is 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2C[C@H](C)Sc3ccccc32)c1.
What is the InChIKey of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is AQORXFSETBSDLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-9-17-18(10-12)8-7-16(20)19-11-13(2)21-15-6-4-3-5-14(15)19/h3-6,9-10,13H,7-8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 301.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 97008361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).