[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

C22H20N6O3S — CID 134038688

IUPAC[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCCC2c2nc3ccccc3s2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O3S/c1-14-20(24-25-27(14)15-7-6-8-16(13-15)28(30)31)22(29)26-12-5-4-10-18(26)21-23-17-9-2-3-11-19(17)32-21/h2-3,6-9,11,13,18H,4-5,10,12H2,1H3
InChIKeyVFBFMFIXFAWSEJ-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.46
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (PubChem CID 134038688) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
PubChem CID134038688
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCCC2c2nc3ccccc3s2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O3S/c1-14-20(24-25-27(14)15-7-6-8-16(13-15)28(30)31)22(29)26-12-5-4-10-18(26)21-23-17-9-2-3-11-19(17)32-21/h2-3,6-9,11,13,18H,4-5,10,12H2,1H3
InChIKeyVFBFMFIXFAWSEJ-UHFFFAOYSA-N
XLogP4.46
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 55583748
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122114139
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 9135283
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-ethyltriazol-4-yl)methanone
CID 138027573
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone
CID 55856049
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (CID 134038688) is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is Cc1c(C(=O)N2CCCCC2c2nc3ccccc3s2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is VFBFMFIXFAWSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-14-20(24-25-27(14)15-7-6-8-16(13-15)28(30)31)22(29)26-12-5-4-10-18(26)21-23-17-9-2-3-11-19(17)32-21/h2-3,6-9,11,13,18H,4-5,10,12H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 448.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 134038688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).