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

C18H17N3O3S2 — CID 55583748

IUPAC[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCCCC2c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S2/c1-11-14(21(23)24)10-16(25-11)18(22)20-9-5-4-7-13(20)17-19-12-6-2-3-8-15(12)26-17/h2-3,6,8,10,13H,4-5,7,9H2,1H3
InChIKeyQTUXMYPJEBNJOT-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.94
Rot. Bonds3

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

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone (PubChem CID 55583748) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
PubChem CID55583748
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCCCC2c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O3S2/c1-11-14(21(23)24)10-16(25-11)18(22)20-9-5-4-7-13(20)17-19-12-6-2-3-8-15(12)26-17/h2-3,6,8,10,13H,4-5,7,9H2,1H3
InChIKeyQTUXMYPJEBNJOT-UHFFFAOYSA-N
XLogP4.94
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 134038688
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55329074
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone (CID 55583748) is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone is Cc1sc(C(=O)N2CCCCC2c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
The InChIKey is QTUXMYPJEBNJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-11-14(21(23)24)10-16(25-11)18(22)20-9-5-4-7-13(20)17-19-12-6-2-3-8-15(12)26-17/h2-3,6,8,10,13H,4-5,7,9H2,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone has a molecular weight of 387.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 55583748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).