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

C22H30FN3O2S — CID 157316428

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCNCC1F
InChIInChI=1S/C22H30FN3O2S/c1-5-26(19-6-7-24-11-18(19)23)22-15(4)17(12-29-22)21(28)25-10-16-14(3)8-13(2)9-20(16)27/h8,12,18-19,24H,5-7,9-11H2,1-4H3,(H,25,28)
InChIKeyBDQLMIOEOXVRCX-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.55
Rot. Bonds6

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

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide (PubChem CID 157316428) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
PubChem CID157316428
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCNCC1F
InChIInChI=1S/C22H30FN3O2S/c1-5-26(19-6-7-24-11-18(19)23)22-15(4)17(12-29-22)21(28)25-10-16-14(3)8-13(2)9-20(16)27/h8,12,18-19,24H,5-7,9-11H2,1-4H3,(H,25,28)
InChIKeyBDQLMIOEOXVRCX-UHFFFAOYSA-N
XLogP3.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridin-3-yl]methyl]thiophene-3-carboxamide
CID 131953998
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131954042
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
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
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(piperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131953993
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
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide
CID 131954041
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
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
4-[[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]-3-fluoropiperidine-1-carboxylic acid
CID 117679729

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 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) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide is CCN(c1scc(C(=O)NCC2=C(C)C=C(C)CC2=O)c1C)C1CCNCC1F.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
The InChIKey is BDQLMIOEOXVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-5-26(19-6-7-24-11-18(19)23)22-15(4)17(12-29-22)21(28)25-10-16-14(3)8-13(2)9-20(16)27/h8,12,18-19,24H,5-7,9-11H2,1-4H3,(H,25,28).
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-[ethyl-(3-fluoropiperidin-4-yl)amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 157316428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).