5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine

C16H23N3S — CID 106007114

IUPAC5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCCC3CCCC3)c(N)cc2s1
InChIInChI=1S/C16H23N3S/c1-11-19-15-10-14(13(17)9-16(15)20-11)18-8-4-7-12-5-2-3-6-12/h9-10,12,18H,2-8,17H2,1H3
InChIKeyQIMJLQSKUUBDED-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.57
Rot. Bonds5

About 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 106007114) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID106007114
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCCC3CCCC3)c(N)cc2s1
InChIInChI=1S/C16H23N3S/c1-11-19-15-10-14(13(17)9-16(15)20-11)18-8-4-7-12-5-2-3-6-12/h9-10,12,18H,2-8,17H2,1H3
InChIKeyQIMJLQSKUUBDED-UHFFFAOYSA-N
XLogP4.57
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine (CID 106007114) is 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCCCC3CCCC3)c(N)cc2s1.
What is the InChIKey of 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is QIMJLQSKUUBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11-19-15-10-14(13(17)9-16(15)20-11)18-8-4-7-12-5-2-3-6-12/h9-10,12,18H,2-8,17H2,1H3.
What are the key properties of 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 289.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 106007114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).