4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

C22H30N4O4S — CID 18759956

IUPAC4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1C(OC)CN(CC(C)N1CCN(c3ccccn3)CC1)S2(=O)=O
InChIInChI=1S/C22H30N4O4S/c1-17(24-11-13-25(14-12-24)21-9-4-5-10-23-21)15-26-16-19(30-3)22-18(29-2)7-6-8-20(22)31(26,27)28/h4-10,17,19H,11-16H2,1-3H3
InChIKeyGWHNZGJHZWFXQY-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.99
Rot. Bonds6

About 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide

4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 18759956) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID18759956
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1C(OC)CN(CC(C)N1CCN(c3ccccn3)CC1)S2(=O)=O
InChIInChI=1S/C22H30N4O4S/c1-17(24-11-13-25(14-12-24)21-9-4-5-10-23-21)15-26-16-19(30-3)22-18(29-2)7-6-8-20(22)31(26,27)28/h4-10,17,19H,11-16H2,1-3H3
InChIKeyGWHNZGJHZWFXQY-UHFFFAOYSA-N
XLogP1.99
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide with MolForge

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Related Compounds

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4,5-dimethoxy-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 18759878
N-[(2-methoxyphenoxy)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108892372
N-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
CID 62423144
2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]propan-2-amine
CID 62423507
3-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol
CID 78976730
3-methoxy-2-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid
CID 103224487
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108530749
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
N-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]cyclohexanamine
CID 13345115
N-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-amine
CID 62425695
3-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-amine
CID 80544367
N-(5-chloro-2-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4876524

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide (CID 18759956) is 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is COc1cccc2c1C(OC)CN(CC(C)N1CCN(c3ccccn3)CC1)S2(=O)=O.
What is the InChIKey of 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is GWHNZGJHZWFXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-17(24-11-13-25(14-12-24)21-9-4-5-10-23-21)15-26-16-19(30-3)22-18(29-2)7-6-8-20(22)31(26,27)28/h4-10,17,19H,11-16H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide?
4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 446.57 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[2-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 18759956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).