3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

C22H29N3OS — CID 57024582

IUPAC3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C22H29N3OS/c23-22-25(20-9-4-5-10-21(20)27-22)17-18-11-14-24(15-12-18)13-6-16-26-19-7-2-1-3-8-19/h1-5,7-10,18,22H,6,11-17,23H2
InChIKeyNIDIPYDDRLKKHR-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.02
Rot. Bonds7

About 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine

3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (PubChem CID 57024582) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
PubChem CID57024582
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine
SMILESNC1Sc2ccccc2N1CC1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C22H29N3OS/c23-22-25(20-9-4-5-10-21(20)27-22)17-18-11-14-24(15-12-18)13-6-16-26-19-7-2-1-3-8-19/h1-5,7-10,18,22H,6,11-17,23H2
InChIKeyNIDIPYDDRLKKHR-UHFFFAOYSA-N
XLogP4.02
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The IUPAC name of 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine (CID 57024582) is 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine.
What is the SMILES notation for 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The canonical SMILES for 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is NC1Sc2ccccc2N1CC1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
The InChIKey is NIDIPYDDRLKKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c23-22-25(20-9-4-5-10-21(20)27-22)17-18-11-14-24(15-12-18)13-6-16-26-19-7-2-1-3-8-19/h1-5,7-10,18,22H,6,11-17,23H2.
What are the key properties of 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine?
3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine has a molecular weight of 383.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-phenoxypropyl)piperidin-4-yl]methyl]-2H-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57024582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).