N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine

C20H23N3S — CID 46889746

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine
SMILESc1ccc(CN2CCC(CNc3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C20H23N3S/c1-2-6-17(7-3-1)15-23-12-10-16(11-13-23)14-21-20-18-8-4-5-9-19(18)24-22-20/h1-9,16H,10-15H2,(H,21,22)
InChIKeyRTIIFSJFUWPGNM-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.62
Rot. Bonds5

About N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine

N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine (PubChem CID 46889746) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine
PubChem CID46889746
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine
SMILESc1ccc(CN2CCC(CNc3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C20H23N3S/c1-2-6-17(7-3-1)15-23-12-10-16(11-13-23)14-21-20-18-8-4-5-9-19(18)24-22-20/h1-9,16H,10-15H2,(H,21,22)
InChIKeyRTIIFSJFUWPGNM-UHFFFAOYSA-N
XLogP4.62
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine (CID 46889746) is N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine is c1ccc(CN2CCC(CNc3nsc4ccccc34)CC2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine?
The InChIKey is RTIIFSJFUWPGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-2-6-17(7-3-1)15-23-12-10-16(11-13-23)14-21-20-18-8-4-5-9-19(18)24-22-20/h1-9,16H,10-15H2,(H,21,22).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine?
N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine has a molecular weight of 337.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 46889746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).