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

C25H27N5OS — CID 3236624

IUPAC[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1
InChIInChI=1S/C25H27N5OS/c1-19-3-5-20(6-4-19)18-30-15-16-32-23-8-7-21(17-22(23)30)24(31)28-11-13-29(14-12-28)25-26-9-2-10-27-25/h2-10,17H,11-16,18H2,1H3
InChIKeyBRWXIILGXJZAAE-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.86
Rot. Bonds4

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

[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 3236624) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID3236624
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1
InChIInChI=1S/C25H27N5OS/c1-19-3-5-20(6-4-19)18-30-15-16-32-23-8-7-21(17-22(23)30)24(31)28-11-13-29(14-12-28)25-26-9-2-10-27-25/h2-10,17H,11-16,18H2,1H3
InChIKeyBRWXIILGXJZAAE-UHFFFAOYSA-N
XLogP3.86
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 3236624) is [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BRWXIILGXJZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-19-3-5-20(6-4-19)18-30-15-16-32-23-8-7-21(17-22(23)30)24(31)28-11-13-29(14-12-28)25-26-9-2-10-27-25/h2-10,17H,11-16,18H2,1H3.
What are the key properties of [4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 445.59 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 3236624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).