1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one

C15H24N2OS2 — CID 103418501

IUPAC1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CC(C)CC(C)C2)c(SC)c1N
InChIInChI=1S/C15H24N2OS2/c1-5-11(18)13-12(16)14(19-4)15(20-13)17-7-9(2)6-10(3)8-17/h9-10H,5-8,16H2,1-4H3
InChIKeyPOAVPLWXBBVFSU-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.13
Rot. Bonds4

About 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one

1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one (PubChem CID 103418501) has the molecular formula C15H24N2OS2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one
PubChem CID103418501
Molecular FormulaC15H24N2OS2
Molecular Weight312.50 g/mol
Exact Mass312.13
IUPAC Name1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(N2CC(C)CC(C)C2)c(SC)c1N
InChIInChI=1S/C15H24N2OS2/c1-5-11(18)13-12(16)14(19-4)15(20-13)17-7-9(2)6-10(3)8-17/h9-10H,5-8,16H2,1-4H3
InChIKeyPOAVPLWXBBVFSU-UHFFFAOYSA-N
XLogP4.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103505876
1-[3-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103421956
[3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103506755
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103506771
methyl 3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103506728
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103506683
ethyl 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 106674918
3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxamide
CID 103507264
ethyl 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-4-methylsulfanylthiophene-2-carboxylate
CID 103505922
1-[3-amino-4,5-bis(methylsulfanyl)thiophen-2-yl]propan-1-one
CID 103526629
methyl 3-amino-4-methylsulfanyl-5-(3,4,5-trimethylpiperazin-1-yl)thiophene-2-carboxylate
CID 103507274
1-[3-amino-5-(dicyclopropylmethylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103508519

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one (CID 103418501) is 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one is CCC(=O)c1sc(N2CC(C)CC(C)C2)c(SC)c1N.
What is the InChIKey of 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one?
The InChIKey is POAVPLWXBBVFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS2/c1-5-11(18)13-12(16)14(19-4)15(20-13)17-7-9(2)6-10(3)8-17/h9-10H,5-8,16H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one?
1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one has a molecular weight of 312.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanylthiophen-2-yl]propan-1-one is sourced from PubChem (CID 103418501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).