N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine

C17H25N3S — CID 104631235

IUPACN-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C17H25N3S/c1-2-9-18-11-14-6-5-10-20(12-14)13-17-19-15-7-3-4-8-16(15)21-17/h3-4,7-8,14,18H,2,5-6,9-13H2,1H3
InChIKeyKAYBQKFZUXDNQQ-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.51
Rot. Bonds6

About N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine

N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine (PubChem CID 104631235) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
PubChem CID104631235
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC NameN-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C17H25N3S/c1-2-9-18-11-14-6-5-10-20(12-14)13-17-19-15-7-3-4-8-16(15)21-17/h3-4,7-8,14,18H,2,5-6,9-13H2,1H3
InChIKeyKAYBQKFZUXDNQQ-UHFFFAOYSA-N
XLogP3.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
CID 94810927
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
N-[[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62582034
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
2-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 43654900
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine (CID 104631235) is N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine is CCCNCC1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine?
The InChIKey is KAYBQKFZUXDNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-2-9-18-11-14-6-5-10-20(12-14)13-17-19-15-7-3-4-8-16(15)21-17/h3-4,7-8,14,18H,2,5-6,9-13H2,1H3.
What are the key properties of N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine?
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 104631235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).