3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide

C23H22N4OS — CID 170068008

IUPAC3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide
SMILESCN(Cc1ccc(NC(=O)c2ccc3c(c2)N=C(N)CS3)cc1)c1ccccc1
InChIInChI=1S/C23H22N4OS/c1-27(19-5-3-2-4-6-19)14-16-7-10-18(11-8-16)25-23(28)17-9-12-21-20(13-17)26-22(24)15-29-21/h2-13H,14-15H2,1H3,(H2,24,26)(H,25,28)
InChIKeyXXUBQNSDMWEOAH-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.67
Rot. Bonds5

About 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide

3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide (PubChem CID 170068008) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide
PubChem CID170068008
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide
SMILESCN(Cc1ccc(NC(=O)c2ccc3c(c2)N=C(N)CS3)cc1)c1ccccc1
InChIInChI=1S/C23H22N4OS/c1-27(19-5-3-2-4-6-19)14-16-7-10-18(11-8-16)25-23(28)17-9-12-21-20(13-17)26-22(24)15-29-21/h2-13H,14-15H2,1H3,(H2,24,26)(H,25,28)
InChIKeyXXUBQNSDMWEOAH-UHFFFAOYSA-N
XLogP4.67
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(N-methylanilino)methyl]phenyl]benzamide
CID 170063802
N-[4-[benzyl(methyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982312
N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
6-[benzyl(methyl)amino]-N-[4-(diethylamino)phenyl]pyridine-3-carboxamide
CID 109156325
4-[(N-methylanilino)methyl]benzene-1,2-diamine
CID 82183980
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
4-benzamido-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 46536995
4-N-benzyl-1-N-[4-(dimethylamino)phenyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 109047140
5-[benzyl(methyl)amino]-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109233234
5-[benzyl(methyl)amino]-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 109233202
(Z,2E)-2-ethylidene-N-[4-[(N-methylanilino)methyl]phenyl]pent-3-enamide
CID 170063798
6-[benzyl(methyl)amino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109156294

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide (CID 170068008) is 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide is CN(Cc1ccc(NC(=O)c2ccc3c(c2)N=C(N)CS3)cc1)c1ccccc1.
What is the InChIKey of 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide?
The InChIKey is XXUBQNSDMWEOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-27(19-5-3-2-4-6-19)14-16-7-10-18(11-8-16)25-23(28)17-9-12-21-20(13-17)26-22(24)15-29-21/h2-13H,14-15H2,1H3,(H2,24,26)(H,25,28).
What are the key properties of 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide?
3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(N-methylanilino)methyl]phenyl]-2H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 170068008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).