[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C28H32N4O4S — CID 110175025

IUPAC[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(CCCN3c4ccccc4Sc4cccnc43)CC2)cc(OC)c1OC
InChIInChI=1S/C28H32N4O4S/c1-34-22-18-20(19-23(35-2)26(22)36-3)28(33)31-16-14-30(15-17-31)12-7-13-32-21-8-4-5-9-24(21)37-25-10-6-11-29-27(25)32/h4-6,8-11,18-19H,7,12-17H2,1-3H3
InChIKeyHUHJNOYKUFVGNU-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.56
Rot. Bonds8

About [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 110175025) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID110175025
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(CCCN3c4ccccc4Sc4cccnc43)CC2)cc(OC)c1OC
InChIInChI=1S/C28H32N4O4S/c1-34-22-18-20(19-23(35-2)26(22)36-3)28(33)31-16-14-30(15-17-31)12-7-13-32-21-8-4-5-9-24(21)37-25-10-6-11-29-27(25)32/h4-6,8-11,18-19H,7,12-17H2,1-3H3
InChIKeyHUHJNOYKUFVGNU-UHFFFAOYSA-N
XLogP4.56
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110174337
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
[4-(2-phenoxyethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 27846975
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110174989
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860

Frequently Asked Questions

What is the IUPAC name of [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 110175025) is [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(CCCN3c4ccccc4Sc4cccnc43)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is HUHJNOYKUFVGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-34-22-18-20(19-23(35-2)26(22)36-3)28(33)31-16-14-30(15-17-31)12-7-13-32-21-8-4-5-9-24(21)37-25-10-6-11-29-27(25)32/h4-6,8-11,18-19H,7,12-17H2,1-3H3.
What are the key properties of [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 520.66 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 110175025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).