5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

C21H30N4O3S — CID 123169600

IUPAC5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2csc(C(NO)C3CCC(N)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C21H30N4O3S/c1-11-8-12(2)24-21(27)16(11)9-23-20(26)17-10-29-19(13(17)3)18(25-28)14-4-6-15(22)7-5-14/h8,10,14-15,18,25,28H,4-7,9,22H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyAPAROWBUHSPCJI-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.83
Rot. Bonds6

About 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 123169600) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID123169600
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2csc(C(NO)C3CCC(N)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C21H30N4O3S/c1-11-8-12(2)24-21(27)16(11)9-23-20(26)17-10-29-19(13(17)3)18(25-28)14-4-6-15(22)7-5-14/h8,10,14-15,18,25,28H,4-7,9,22H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyAPAROWBUHSPCJI-UHFFFAOYSA-N
XLogP2.83
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[4-(3-methoxy-2H-azet-1-yl)cyclohexyl]ethyl]-4-methylthiophene-3-carboxamide
CID 121380013
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(hydroxymethyl)-4-methylthiophene-3-carboxamide
CID 137383779
tert-butyl 2-[5-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]-2-methylcycloheptyl]acetate
CID 123891285
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-[1-[4-(3-methylbutan-2-yl)cyclohexyl]prop-1-enyl]thiophene-3-carboxamide
CID 123689945
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-5-(2-methylpyrrolidin-1-yl)thiophene-3-carboxamide
CID 86763480
5-(1-cyclohexylprop-1-enyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 123433935
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(ethylamino)-4-methylthiophene-3-carboxamide;ethane;methylcyclohexane
CID 144740565
3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 140641770
5-[3-[1-(2,2-difluoropropyl)piperidin-4-yl]propyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 121305293
3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 147251992
tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate
CID 123608787
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39994530

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 123169600) is 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is Cc1cc(C)c(CNC(=O)c2csc(C(NO)C3CCC(N)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is APAROWBUHSPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-11-8-12(2)24-21(27)16(11)9-23-20(26)17-10-29-19(13(17)3)18(25-28)14-4-6-15(22)7-5-14/h8,10,14-15,18,25,28H,4-7,9,22H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.83, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)-(hydroxyamino)methyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 123169600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).