N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide

C22H30N2O3S — CID 158131862

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2=C(C)CC(C)=CC2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H30N2O3S/c1-5-24(17-6-8-27-9-7-17)22-16(4)19(13-28-22)21(26)23-12-18-15(3)10-14(2)11-20(18)25/h11,13,17H,5-10,12H2,1-4H3,(H,23,26)
InChIKeyHSWKOCHFFOOMQJ-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.03
Rot. Bonds6

About N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 158131862) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID158131862
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2=C(C)CC(C)=CC2=O)c1C)C1CCOCC1
InChIInChI=1S/C22H30N2O3S/c1-5-24(17-6-8-27-9-7-17)22-16(4)19(13-28-22)21(26)23-12-18-15(3)10-14(2)11-20(18)25/h11,13,17H,5-10,12H2,1-4H3,(H,23,26)
InChIKeyHSWKOCHFFOOMQJ-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953996
5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methyl-N-((1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)thiophene-3-carboxamide
CID 86763596
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131953988
N-((2,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylthiophene-3-carboxamide
CID 134819730
5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 86765027
5-[ethyl(oxan-4-yl)amino]-4-methyl-N-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 123971462
4-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-5-(oxan-4-ylamino)thiophene-3-carboxamide
CID 144740455
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
2-bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylthiophene-3-carboxamide
CID 86763365
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 86764152
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 86764912

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide (CID 158131862) is N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1scc(C(=O)NCC2=C(C)CC(C)=CC2=O)c1C)C1CCOCC1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is HSWKOCHFFOOMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-5-24(17-6-8-27-9-7-17)22-16(4)19(13-28-22)21(26)23-12-18-15(3)10-14(2)11-20(18)25/h11,13,17H,5-10,12H2,1-4H3,(H,23,26).
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 158131862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).