2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C25H28N4O2S — CID 91947280

IUPAC2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCCCn1c(C2CCCN(C(=O)C3(C)Sc4ccccc4NC3=O)C2)nc2ccccc21
InChIInChI=1S/C25H28N4O2S/c1-3-14-29-20-12-6-4-10-18(20)26-22(29)17-9-8-15-28(16-17)24(31)25(2)23(30)27-19-11-5-7-13-21(19)32-25/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3,(H,27,30)
InChIKeyWQIWBPPNXOTEDL-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.66
Rot. Bonds4

About 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 91947280) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID91947280
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCCCn1c(C2CCCN(C(=O)C3(C)Sc4ccccc4NC3=O)C2)nc2ccccc21
InChIInChI=1S/C25H28N4O2S/c1-3-14-29-20-12-6-4-10-18(20)26-22(29)17-9-8-15-28(16-17)24(31)25(2)23(30)27-19-11-5-7-13-21(19)32-25/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3,(H,27,30)
InChIKeyWQIWBPPNXOTEDL-UHFFFAOYSA-N
XLogP4.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 91947211
1-(azepan-1-yl)-2-[2-oxo-2-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]ethoxy]ethanone
CID 91947317
oxolan-2-yl-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947350
(1-ethylpyrazol-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947222
(5-cyclopropyl-1-methylpyrazol-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947263
(3-methyl-1,2-oxazol-5-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947250
(3-methyl-1-benzofuran-2-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947244
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947259
(6-methyl-1,2,4-benzotriazin-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947275
[2-(dimethylamino)-6-propan-2-ylpyrimidin-4-yl]-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947319
[2-(diethylamino)-6-methylpyrimidin-4-yl]-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947291
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 91947280) is 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is CCCn1c(C2CCCN(C(=O)C3(C)Sc4ccccc4NC3=O)C2)nc2ccccc21.
What is the InChIKey of 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is WQIWBPPNXOTEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-3-14-29-20-12-6-4-10-18(20)26-22(29)17-9-8-15-28(16-17)24(31)25(2)23(30)27-19-11-5-7-13-21(19)32-25/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3,(H,27,30).
What are the key properties of 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 448.59 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1-propylbenzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 91947280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).