N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide

C25H28N4O2S2 — CID 45185443

IUPACN-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)C(Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C25H28N4O2S2/c1-28(24(31)22-9-5-16-32-22)21(17-19-7-3-2-4-8-19)20-10-14-29(15-11-20)23(30)18-33-25-26-12-6-13-27-25/h2-9,12-13,16,20-21H,10-11,14-15,17-18H2,1H3
InChIKeyKDXIBRNEMWYJAK-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.25
Rot. Bonds8

About N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide

N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide (PubChem CID 45185443) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide
PubChem CID45185443
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC NameN-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)C(Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C25H28N4O2S2/c1-28(24(31)22-9-5-16-32-22)21(17-19-7-3-2-4-8-19)20-10-14-29(15-11-20)23(30)18-33-25-26-12-6-13-27-25/h2-9,12-13,16,20-21H,10-11,14-15,17-18H2,1H3
InChIKeyKDXIBRNEMWYJAK-UHFFFAOYSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
{1-[(2-Amino-5-pyrimidinyl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone
CID 16190681
4-Pyrimidin-2-ylpiperazinyl 2-thienyl ketone
CID 727062
(2-Methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
2-Benzylsulfanyl-5-pyrimidin-5-ylmethyl-1-thiophen-2-ylmethyl-1H-pyrimidin-4-one
CID 17899991
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 46886502
2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1-piperazinyl]pyrimidine
CID 1244298
2-{4-[(5-Methyl-3-thienyl)carbonyl]-1-piperazinyl}pyrimidine
CID 1246450
2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-3-ylcarbonyl)piperazin-1-yl]pyrimidine
CID 3240370
3-Amino-6-ethyl-2-[3-(4-pyrimidin-2-yl-piperazin-1-yl)-propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 10388051
2-Benzylsulfanyl-5-pyrimidin-5-ylmethyl-1-(2-thiophen-2-yl-ethyl)-1H-pyrimidin-4-one
CID 44319860
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1-(2-thiophen-2-yl-ethyl)-1H-pyrimidin-4-one
CID 44319972

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide (CID 45185443) is N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide is CN(C(=O)c1cccs1)C(Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1.
What is the InChIKey of N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is KDXIBRNEMWYJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-28(24(31)22-9-5-16-32-22)21(17-19-7-3-2-4-8-19)20-10-14-29(15-11-20)23(30)18-33-25-26-12-6-13-27-25/h2-9,12-13,16,20-21H,10-11,14-15,17-18H2,1H3.
What are the key properties of N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide?
N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-phenyl-1-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45185443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).