N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C25H33N3OS — CID 20876291

IUPACN-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2CCSc3ccc(C(=O)NCCN4CCCCCC4)cc32)cc1
InChIInChI=1S/C25H33N3OS/c1-20-6-8-21(9-7-20)19-28-16-17-30-24-11-10-22(18-23(24)28)25(29)26-12-15-27-13-4-2-3-5-14-27/h6-11,18H,2-5,12-17,19H2,1H3,(H,26,29)
InChIKeyFVMUCICWDWFDKN-UHFFFAOYSA-N
MW423.63 g/mol
LogP4.71
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 20876291) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID20876291
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2CCSc3ccc(C(=O)NCCN4CCCCCC4)cc32)cc1
InChIInChI=1S/C25H33N3OS/c1-20-6-8-21(9-7-20)19-28-16-17-30-24-11-10-22(18-23(24)28)25(29)26-12-15-27-13-4-2-3-5-14-27/h6-11,18H,2-5,12-17,19H2,1H3,(H,26,29)
InChIKeyFVMUCICWDWFDKN-UHFFFAOYSA-N
XLogP4.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876278
N-(2-methylphenyl)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 46258721
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 20876304
4-benzyl-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6620033
4-[(4-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 3270191
N,4-dibenzyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6622632
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
4-benzyl-N-cyclopentyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876228
4-ethyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876387
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808
3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 79467099

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 20876291) is N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is Cc1ccc(CN2CCSc3ccc(C(=O)NCCN4CCCCCC4)cc32)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is FVMUCICWDWFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-20-6-8-21(9-7-20)19-28-16-17-30-24-11-10-22(18-23(24)28)25(29)26-12-15-27-13-4-2-3-5-14-27/h6-11,18H,2-5,12-17,19H2,1H3,(H,26,29).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 423.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 20876291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).