N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine

C18H28N2S — CID 95143520

IUPACN-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine
SMILESc1ccc(CN2CCC[C@H](CNC3CCSCC3)C2)cc1
InChIInChI=1S/C18H28N2S/c1-2-5-16(6-3-1)14-20-10-4-7-17(15-20)13-19-18-8-11-21-12-9-18/h1-3,5-6,17-19H,4,7-15H2/t17-/m1/s1
InChIKeyKPCDFPTYNPIYCO-QGZVFWFLSA-N
MW304.50 g/mol
LogP3.38
Rot. Bonds5

About N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine

N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine (PubChem CID 95143520) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine
PubChem CID95143520
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine
SMILESc1ccc(CN2CCC[C@H](CNC3CCSCC3)C2)cc1
InChIInChI=1S/C18H28N2S/c1-2-5-16(6-3-1)14-20-10-4-7-17(15-20)13-19-18-8-11-21-12-9-18/h1-3,5-6,17-19H,4,7-15H2/t17-/m1/s1
InChIKeyKPCDFPTYNPIYCO-QGZVFWFLSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-(thian-4-yl)piperidin-3-amine
CID 60761750
N-[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582064
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]cyclopropanamine
CID 62582223
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
N-[(1-benzylpyrrolidin-3-yl)methyl]oxan-4-amine
CID 50961692
1-benzyl-N-(cyclopropylmethyl)azepan-3-amine
CID 83488648
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582239
N-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62580078
4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine
CID 171359275
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine?
The IUPAC name of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine (CID 95143520) is N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine is c1ccc(CN2CCC[C@H](CNC3CCSCC3)C2)cc1.
What is the InChIKey of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine?
The InChIKey is KPCDFPTYNPIYCO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2S/c1-2-5-16(6-3-1)14-20-10-4-7-17(15-20)13-19-18-8-11-21-12-9-18/h1-3,5-6,17-19H,4,7-15H2/t17-/m1/s1.
What are the key properties of N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine?
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine has a molecular weight of 304.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-benzylpiperidin-3-yl]methyl]thian-4-amine is sourced from PubChem (CID 95143520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).