2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine

C15H22N4S — CID 114515038

IUPAC2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
SMILESCN1CCC(CCNc2nc3ccc(N)cc3s2)CC1
InChIInChI=1S/C15H22N4S/c1-19-8-5-11(6-9-19)4-7-17-15-18-13-3-2-12(16)10-14(13)20-15/h2-3,10-11H,4-9,16H2,1H3,(H,17,18)
InChIKeyAFCQRRKBJSQTMR-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.02
Rot. Bonds4

About 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine

2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 114515038) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
PubChem CID114515038
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
SMILESCN1CCC(CCNc2nc3ccc(N)cc3s2)CC1
InChIInChI=1S/C15H22N4S/c1-19-8-5-11(6-9-19)4-7-17-15-18-13-3-2-12(16)10-14(13)20-15/h2-3,10-11H,4-9,16H2,1H3,(H,17,18)
InChIKeyAFCQRRKBJSQTMR-UHFFFAOYSA-N
XLogP3.02
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Benzothiazolediamine
CID 21504
2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
N-Methylbenzothiazol-2-amine
CID 28160
Anilinobenzothiazole
CID 230981
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
2-(4-Benzylpiperazin-1-yl)-1,3-benzothiazole
CID 1484933
Thiourea, N-2-benzothiazolyl-N'-(2-phenylethyl)-
CID 3001119
N-2-Benzothiazolyl-N'-butylurea
CID 99178
Bentaluron
CID 4408229
2-(Piperidin-4-yl)-1,3-benzothiazole
CID 1477439
N-(4,6-dimethylpyrimidin-2-yl)-1,3-benzothiazol-2-amine
CID 686075
2-Piperidinobenzothiazole
CID 76105

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine (CID 114515038) is 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine is CN1CCC(CCNc2nc3ccc(N)cc3s2)CC1.
What is the InChIKey of 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is AFCQRRKBJSQTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-19-8-5-11(6-9-19)4-7-17-15-18-13-3-2-12(16)10-14(13)20-15/h2-3,10-11H,4-9,16H2,1H3,(H,17,18).
What are the key properties of 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine?
2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 290.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 114515038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).