1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one

C18H30N2OS — CID 137383775

IUPAC1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one
SMILESCCC(=O)c1csc(N(CC)C2CCC(N(C)C)CC2)c1C
InChIInChI=1S/C18H30N2OS/c1-6-17(21)16-12-22-18(13(16)3)20(7-2)15-10-8-14(9-11-15)19(4)5/h12,14-15H,6-11H2,1-5H3
InChIKeyAXPSZJUEMBAZDN-UHFFFAOYSA-N
MW322.52 g/mol
LogP4.35
Rot. Bonds6

About 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one

1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one (PubChem CID 137383775) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one
PubChem CID137383775
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one
SMILESCCC(=O)c1csc(N(CC)C2CCC(N(C)C)CC2)c1C
InChIInChI=1S/C18H30N2OS/c1-6-17(21)16-12-22-18(13(16)3)20(7-2)15-10-8-14(9-11-15)19(4)5/h12,14-15H,6-11H2,1-5H3
InChIKeyAXPSZJUEMBAZDN-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one?
The IUPAC name of 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one (CID 137383775) is 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one?
The canonical SMILES for 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one is CCC(=O)c1csc(N(CC)C2CCC(N(C)C)CC2)c1C.
What is the InChIKey of 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one?
The InChIKey is AXPSZJUEMBAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-6-17(21)16-12-22-18(13(16)3)20(7-2)15-10-8-14(9-11-15)19(4)5/h12,14-15H,6-11H2,1-5H3.
What are the key properties of 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one?
1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one has a molecular weight of 322.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophen-3-yl]propan-1-one is sourced from PubChem (CID 137383775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).