N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine

C20H23N3S — CID 15870308

IUPACN-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESc1ccc(C2CCN(CCNc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H23N3S/c1-2-6-16(7-3-1)17-10-13-23(14-11-17)15-12-21-20-22-18-8-4-5-9-19(18)24-20/h1-9,17H,10-15H2,(H,21,22)
InChIKeyMVPUGXJYDXAIOD-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.59
Rot. Bonds5

About N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine

N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 15870308) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID15870308
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine
SMILESc1ccc(C2CCN(CCNc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H23N3S/c1-2-6-16(7-3-1)17-10-13-23(14-11-17)15-12-21-20-22-18-8-4-5-9-19(18)24-20/h1-9,17H,10-15H2,(H,21,22)
InChIKeyMVPUGXJYDXAIOD-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine (CID 15870308) is N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine is c1ccc(C2CCN(CCNc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is MVPUGXJYDXAIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-2-6-16(7-3-1)17-10-13-23(14-11-17)15-12-21-20-22-18-8-4-5-9-19(18)24-20/h1-9,17H,10-15H2,(H,21,22).
What are the key properties of N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine?
N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 337.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 15870308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).