(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine

C17H23NS — CID 66807220

IUPAC(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCCN(Cc2csc3ccccc23)C1
InChIInChI=1S/C17H23NS/c1-13(2)14-6-5-9-18(10-14)11-15-12-19-17-8-4-3-7-16(15)17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t14-/m1/s1
InChIKeyXVFXOXZRUHFKEN-CQSZACIVSA-N
MW273.44 g/mol
LogP4.77
Rot. Bonds3

About (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine

(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine (PubChem CID 66807220) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
PubChem CID66807220
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
SMILESCC(C)[C@@H]1CCCN(Cc2csc3ccccc23)C1
InChIInChI=1S/C17H23NS/c1-13(2)14-6-5-9-18(10-14)11-15-12-19-17-8-4-3-7-16(15)17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t14-/m1/s1
InChIKeyXVFXOXZRUHFKEN-CQSZACIVSA-N
XLogP4.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925714
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
1-(1-benzothiophen-3-ylmethyl)-3-propyl-1,4-diazepane
CID 64871472
1-(1-benzothiophen-3-ylmethyl)-3-(2-chloroethyl)pyrrolidine
CID 114800517
1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidin-4-one
CID 114500240
4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172904984
2-(1-benzothiophen-3-yl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65424756
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine?
The IUPAC name of (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine (CID 66807220) is (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine.
What is the SMILES notation for (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine?
The canonical SMILES for (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine is CC(C)[C@@H]1CCCN(Cc2csc3ccccc23)C1.
What is the InChIKey of (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine?
The InChIKey is XVFXOXZRUHFKEN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NS/c1-13(2)14-6-5-9-18(10-14)11-15-12-19-17-8-4-3-7-16(15)17/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine?
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine has a molecular weight of 273.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine is sourced from PubChem (CID 66807220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).