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

C18H24N2OS — CID 71927553

IUPAC1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2csc3ccccc23)C(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
InChIKeyHAHCEVPNUPPUID-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.64
Rot. Bonds4

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

1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 71927553) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID71927553
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(NCc2csc3ccccc23)C(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
InChIKeyHAHCEVPNUPPUID-UHFFFAOYSA-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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Related Compounds

1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 96513402
[(3R,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513555
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea
CID 71969146
1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 97025004
1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 96513391
1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927533
[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513589
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 124830985
1-[(3R,4R)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 96513456
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one (CID 71927553) is 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CCC(NCc2csc3ccccc23)C(C)C1.
What is the InChIKey of 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is HAHCEVPNUPPUID-UHFFFAOYSA-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.
What are the key properties of 1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one?
1-[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-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 71927553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).