5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide

C25H37N3O2S — CID 157419779

IUPAC5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2=C(C)CC(C)=CC2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H37N3O2S/c1-7-28(20-10-8-19(9-11-20)27(5)6)25-18(4)22(15-31-25)24(30)26-14-21-17(3)12-16(2)13-23(21)29/h13,15,19-20H,7-12,14H2,1-6H3,(H,26,30)
InChIKeyPAOOQSSKBRPZQY-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.72
Rot. Bonds7

About 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide

5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 157419779) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID157419779
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2=C(C)CC(C)=CC2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H37N3O2S/c1-7-28(20-10-8-19(9-11-20)27(5)6)25-18(4)22(15-31-25)24(30)26-14-21-17(3)12-16(2)13-23(21)29/h13,15,19-20H,7-12,14H2,1-6H3,(H,26,30)
InChIKeyPAOOQSSKBRPZQY-UHFFFAOYSA-N
XLogP4.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide with MolForge

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Related Compounds

5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 86763363
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953998
1-[5-[ethyl-(4-methylcyclohexyl)amino]-4-methylthiophen-3-yl]propan-1-one
CID 129273851
methyl 5-[(4-aminocyclohexyl)-ethylamino]-4-methylthiophene-3-carboxylate
CID 126623935
N-[(3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 145148781
2-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophene-3-carboxamide
CID 142795822
1-[5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-3-yl]propan-1-one
CID 129273860
5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid
CID 126623920
2-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methylthiophene-3-carboxamide;hydrochloride
CID 142795821
2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 87056458
5-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]propyl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide
CID 159148266
tert-butyl N-[4-[5-chloro-3-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methylcarbamoyl]-2-methylphenoxy]cyclohexyl]carbamate
CID 159951108

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide (CID 157419779) is 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide is CCN(c1scc(C(=O)NCC2=C(C)CC(C)=CC2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is PAOOQSSKBRPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-7-28(20-10-8-19(9-11-20)27(5)6)25-18(4)22(15-31-25)24(30)26-14-21-17(3)12-16(2)13-23(21)29/h13,15,19-20H,7-12,14H2,1-6H3,(H,26,30).
What are the key properties of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide?
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 443.66 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 157419779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).