5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide

C25H38N4O2S — CID 123378195

IUPAC5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C)[nH]c(C)c(C)c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H38N4O2S/c1-8-29(20-11-9-19(10-12-20)28(6)7)25-16(3)22(14-32-25)24(31)26-13-21-18(5)27-17(4)15(2)23(21)30/h14,19-20H,8-13H2,1-7H3,(H,26,31)(H,27,30)
InChIKeyBPGKEJTZVVKWFD-UHFFFAOYSA-N
MW458.67 g/mol
LogP4.30
Rot. Bonds7

About 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide

5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide (PubChem CID 123378195) has the molecular formula C25H38N4O2S and a molecular weight of 458.67 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide
PubChem CID123378195
Molecular FormulaC25H38N4O2S
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Name5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C)[nH]c(C)c(C)c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H38N4O2S/c1-8-29(20-11-9-19(10-12-20)28(6)7)25-16(3)22(14-32-25)24(31)26-13-21-18(5)27-17(4)15(2)23(21)30/h14,19-20H,8-13H2,1-7H3,(H,26,31)(H,27,30)
InChIKeyBPGKEJTZVVKWFD-UHFFFAOYSA-N
XLogP4.30
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide
CID 71563277
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953998
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(1,4,6-trimethyl-2-oxo-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 86763597
US9790212, Example 7
CID 131953989
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(6-methyl-2-oxo-4-propyl-3H-pyridin-3-yl)methyl]thiophene-3-carboxamide
CID 131953997
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-[4-[ethyl(methyl)amino]cyclohexyl]amino]-4-methylthiophene-3-carboxamide
CID 131954039
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,6-dimethyl-4-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 134819731
n-((5-Amino-2,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)methyl)-5-(((trans)-4-(dimethylamino)cyclohexyl)(ethyl)amino)-4-methylthiophene-3-carboxamide
CID 134819732
5-(((trans)-4-(dimethylamino)cyclohexyl)(ethyl)amino)-4-methyl-N-((4-methyl-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl)methyl)thiophene-3-carboxamide
CID 86763363
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 86764255
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 157316428
Tert-butyl 4-[[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylate
CID 160505789

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide (CID 123378195) is 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide is CCN(c1scc(C(=O)NCc2c(C)[nH]c(C)c(C)c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide?
The InChIKey is BPGKEJTZVVKWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S/c1-8-29(20-11-9-19(10-12-20)28(6)7)25-16(3)22(14-32-25)24(31)26-13-21-18(5)27-17(4)15(2)23(21)30/h14,19-20H,8-13H2,1-7H3,(H,26,31)(H,27,30).
What are the key properties of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide?
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide has a molecular weight of 458.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[(2,5,6-trimethyl-4-oxo-1H-pyridin-3-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 123378195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).