[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone

C22H27N3OS — CID 20876304

IUPAC[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(CN2CCSc3ccc(C(=O)N4CCN(C)CC4)cc32)cc1
InChIInChI=1S/C22H27N3OS/c1-17-3-5-18(6-4-17)16-25-13-14-27-21-8-7-19(15-20(21)25)22(26)24-11-9-23(2)10-12-24/h3-8,15H,9-14,16H2,1-2H3
InChIKeyFLZQAMCLFANBEZ-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.49
Rot. Bonds3

About [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 20876304) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID20876304
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(CN2CCSc3ccc(C(=O)N4CCN(C)CC4)cc32)cc1
InChIInChI=1S/C22H27N3OS/c1-17-3-5-18(6-4-17)16-25-13-14-27-21-8-7-19(15-20(21)25)22(26)24-11-9-23(2)10-12-24/h3-8,15H,9-14,16H2,1-2H3
InChIKeyFLZQAMCLFANBEZ-UHFFFAOYSA-N
XLogP3.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 20876304) is [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(C)CC4)cc32)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FLZQAMCLFANBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-17-3-5-18(6-4-17)16-25-13-14-27-21-8-7-19(15-20(21)25)22(26)24-11-9-23(2)10-12-24/h3-8,15H,9-14,16H2,1-2H3.
What are the key properties of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 381.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 20876304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).