1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine

C21H26N2S — CID 113239317

IUPAC1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine
SMILESc1ccc(CN2CCCC(NC3CSCc4ccccc43)C2)cc1
InChIInChI=1S/C21H26N2S/c1-2-7-17(8-3-1)13-23-12-6-10-19(14-23)22-21-16-24-15-18-9-4-5-11-20(18)21/h1-5,7-9,11,19,21-22H,6,10,12-16H2
InChIKeyIWILJNRXFVQOGB-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.23
Rot. Bonds4

About 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine

1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine (PubChem CID 113239317) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine
PubChem CID113239317
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine
SMILESc1ccc(CN2CCCC(NC3CSCc4ccccc43)C2)cc1
InChIInChI=1S/C21H26N2S/c1-2-7-17(8-3-1)13-23-12-6-10-19(14-23)22-21-16-24-15-18-9-4-5-11-20(18)21/h1-5,7-9,11,19,21-22H,6,10,12-16H2
InChIKeyIWILJNRXFVQOGB-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.23
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
1-benzyl-N-(3-methylcyclopentyl)piperidin-3-amine
CID 64592184
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
N-(1-benzylpyrrolidin-3-yl)-1-methylazepan-4-amine
CID 65070074
1-benzyl-N-(2,2-dimethylcyclopentyl)piperidin-3-amine
CID 79865795
1-benzyl-N-(oxolan-3-yl)piperidin-3-amine
CID 64590674
N-(3,4-dihydro-1H-isothiochromen-4-yl)oxan-4-amine
CID 43778576
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
1-benzyl-N-(2-fluoroethyl)piperidin-3-amine
CID 80695683
N-(1-benzylpyrrolidin-3-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752309
1-benzyl-N-butan-2-ylpiperidin-3-amine
CID 43145137
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine?
The IUPAC name of 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine (CID 113239317) is 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine.
What is the SMILES notation for 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine?
The canonical SMILES for 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine is c1ccc(CN2CCCC(NC3CSCc4ccccc43)C2)cc1.
What is the InChIKey of 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine?
The InChIKey is IWILJNRXFVQOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-2-7-17(8-3-1)13-23-12-6-10-19(14-23)22-21-16-24-15-18-9-4-5-11-20(18)21/h1-5,7-9,11,19,21-22H,6,10,12-16H2.
What are the key properties of 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine?
1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine has a molecular weight of 338.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine is sourced from PubChem (CID 113239317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).