(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone

C21H25N3OS — CID 20876259

IUPAC(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIInChI=1S/C21H25N3OS/c1-22-9-11-23(12-10-22)21(25)18-7-8-20-19(15-18)24(13-14-26-20)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3
InChIKeyFEKPSMXAABZRQF-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.19
Rot. Bonds3

About (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone

(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 20876259) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID20876259
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIInChI=1S/C21H25N3OS/c1-22-9-11-23(12-10-22)21(25)18-7-8-20-19(15-18)24(13-14-26-20)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3
InChIKeyFEKPSMXAABZRQF-UHFFFAOYSA-N
XLogP3.19
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 20876304
(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 6625003
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone
CID 20876303
4-benzyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876233
4-benzyl-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6620033
4-benzyl-N-cyclopentyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876228
N-(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)formamide
CID 156827909
N-[2-(azepan-1-yl)ethyl]-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876291
(4-benzylpiperazin-1-yl)-[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methanone
CID 99955888
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
N-(2-chlorophenyl)-4-ethyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 46258738
[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 53160542

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone (CID 20876259) is (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1.
What is the InChIKey of (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FEKPSMXAABZRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-22-9-11-23(12-10-22)21(25)18-7-8-20-19(15-18)24(13-14-26-20)16-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3.
What are the key properties of (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone?
(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 367.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 20876259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).