2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C20H21N5O3S — CID 142502293

IUPAC2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2cnn(C)c2)C(=O)C(C)S3)o1
InChIInChI=1S/C20H21N5O3S/c1-12-7-21-18(28-12)9-22-19(26)15-4-5-17-16(6-15)25(20(27)13(2)29-17)11-14-8-23-24(3)10-14/h4-8,10,13H,9,11H2,1-3H3,(H,22,26)
InChIKeyZYONBKRNEMPAMS-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.67
Rot. Bonds5

About 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 142502293) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID142502293
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2cnn(C)c2)C(=O)C(C)S3)o1
InChIInChI=1S/C20H21N5O3S/c1-12-7-21-18(28-12)9-22-19(26)15-4-5-17-16(6-15)25(20(27)13(2)29-17)11-14-8-23-24(3)10-14/h4-8,10,13H,9,11H2,1-3H3,(H,22,26)
InChIKeyZYONBKRNEMPAMS-UHFFFAOYSA-N
XLogP2.67
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502277
N-[3-[3-[[4-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358303
4-(cyclohexa-1,5-dien-1-ylmethyl)-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502236
4-benzyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579067
4-benzyl-N-(1,3-oxazol-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579266

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 142502293) is 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2cnn(C)c2)C(=O)C(C)S3)o1.
What is the InChIKey of 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZYONBKRNEMPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-7-21-18(28-12)9-22-19(26)15-4-5-17-16(6-15)25(20(27)13(2)29-17)11-14-8-23-24(3)10-14/h4-8,10,13H,9,11H2,1-3H3,(H,22,26).
What are the key properties of 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 142502293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).