2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine

C14H18N4O2S — CID 43450558

IUPAC2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NC3CCN(C)CC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H18N4O2S/c1-9-15-12-7-11(13(18(19)20)8-14(12)21-9)16-10-3-5-17(2)6-4-10/h7-8,10,16H,3-6H2,1-2H3
InChIKeyXOCSRKKZJDSQAN-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.02
Rot. Bonds3

About 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine

2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine (PubChem CID 43450558) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
PubChem CID43450558
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
SMILESCc1nc2cc(NC3CCN(C)CC3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C14H18N4O2S/c1-9-15-12-7-11(13(18(19)20)8-14(12)21-9)16-10-3-5-17(2)6-4-10/h7-8,10,16H,3-6H2,1-2H3
InChIKeyXOCSRKKZJDSQAN-UHFFFAOYSA-N
XLogP3.02
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine (CID 43450558) is 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine is Cc1nc2cc(NC3CCN(C)CC3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine?
The InChIKey is XOCSRKKZJDSQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9-15-12-7-11(13(18(19)20)8-14(12)21-9)16-10-3-5-17(2)6-4-10/h7-8,10,16H,3-6H2,1-2H3.
What are the key properties of 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine?
2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine has a molecular weight of 306.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 43450558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).