1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one

C18H24N2OS — CID 96513402

IUPAC1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](NCc2csc3ccccc23)[C@@H](C)C1
InChIInChI=1S/C18H24N2OS/c1-3-18(21)20-9-8-16(13(2)11-20)19-10-14-12-22-17-7-5-4-6-15(14)17/h4-7,12-13,16,19H,3,8-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyHAHCEVPNUPPUID-XJKSGUPXSA-N
MW316.47 g/mol
LogP3.64
Rot. Bonds4

About 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one

1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 96513402) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID96513402
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](NCc2csc3ccccc23)[C@@H](C)C1
InChIInChI=1S/C18H24N2OS/c1-3-18(21)20-9-8-16(13(2)11-20)19-10-14-12-22-17-7-5-4-6-15(14)17/h4-7,12-13,16,19H,3,8-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyHAHCEVPNUPPUID-XJKSGUPXSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one (CID 96513402) is 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](NCc2csc3ccccc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is HAHCEVPNUPPUID-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-3-18(21)20-9-8-16(13(2)11-20)19-10-14-12-22-17-7-5-4-6-15(14)17/h4-7,12-13,16,19H,3,8-11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 316.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 96513402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).