2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide

C30H35N3O4S — CID 18759922

IUPAC2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
SMILESO=S1(=O)c2ccccc2C2(CN1CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)OCCO2
InChIInChI=1S/C30H35N3O4S/c34-38(35)28-15-8-7-14-27(28)30(36-22-23-37-30)24-33(38)17-9-16-31-18-20-32(21-19-31)29(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-15,29H,9,16-24H2
InChIKeyDOHUOAZCMGXSNH-UHFFFAOYSA-N
MW533.69 g/mol
LogP3.69
Rot. Bonds7

About 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide

2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide (PubChem CID 18759922) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide.

Molecular Properties

Compound Name2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
PubChem CID18759922
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
SMILESO=S1(=O)c2ccccc2C2(CN1CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)OCCO2
InChIInChI=1S/C30H35N3O4S/c34-38(35)28-15-8-7-14-27(28)30(36-22-23-37-30)24-33(38)17-9-16-31-18-20-32(21-19-31)29(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-15,29H,9,16-24H2
InChIKeyDOHUOAZCMGXSNH-UHFFFAOYSA-N
XLogP3.69
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
CID 18759884
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzhydryl-4-octylpiperazine
CID 12006583
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377
10-(4-benzhydrylpiperazin-1-yl)decane-1-sulfonic acid
CID 19700573
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-phenyl-1,3-thiazol-2-one;dihydrochloride
CID 3066238
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383

Frequently Asked Questions

What is the IUPAC name of 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
The IUPAC name of 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide (CID 18759922) is 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide.
What is the SMILES notation for 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
The canonical SMILES for 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide is O=S1(=O)c2ccccc2C2(CN1CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)OCCO2.
What is the InChIKey of 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
The InChIKey is DOHUOAZCMGXSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c34-38(35)28-15-8-7-14-27(28)30(36-22-23-37-30)24-33(38)17-9-16-31-18-20-32(21-19-31)29(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-15,29H,9,16-24H2.
What are the key properties of 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide has a molecular weight of 533.69 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide is sourced from PubChem (CID 18759922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).