1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine

C17H22N6S — CID 167923495

IUPAC1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine
SMILESCc1nc2ccc(-n3cc(CCN4CCC(N)CC4)nn3)cc2s1
InChIInChI=1S/C17H22N6S/c1-12-19-16-3-2-15(10-17(16)24-12)23-11-14(20-21-23)6-9-22-7-4-13(18)5-8-22/h2-3,10-11,13H,4-9,18H2,1H3
InChIKeyROKVSTYMHGVSPR-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine

1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine (PubChem CID 167923495) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine
PubChem CID167923495
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine
SMILESCc1nc2ccc(-n3cc(CCN4CCC(N)CC4)nn3)cc2s1
InChIInChI=1S/C17H22N6S/c1-12-19-16-3-2-15(10-17(16)24-12)23-11-14(20-21-23)6-9-22-7-4-13(18)5-8-22/h2-3,10-11,13H,4-9,18H2,1H3
InChIKeyROKVSTYMHGVSPR-UHFFFAOYSA-N
XLogP2.15
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine?
The IUPAC name of 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine (CID 167923495) is 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine is Cc1nc2ccc(-n3cc(CCN4CCC(N)CC4)nn3)cc2s1.
What is the InChIKey of 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine?
The InChIKey is ROKVSTYMHGVSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-12-19-16-3-2-15(10-17(16)24-12)23-11-14(20-21-23)6-9-22-7-4-13(18)5-8-22/h2-3,10-11,13H,4-9,18H2,1H3.
What are the key properties of 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine?
1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine has a molecular weight of 342.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methyl-1,3-benzothiazol-6-yl)triazol-4-yl]ethyl]piperidin-4-amine is sourced from PubChem (CID 167923495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).