4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine

C26H44N4O2S — CID 144740450

IUPAC4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine
SMILESCC.CCN(c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1.CNC
InChIInChI=1S/C22H31N3O2S.C2H7N.C2H6/c1-5-25(17-9-7-6-8-10-17)19-13-28-20(16(19)4)22(27)23-12-18-14(2)11-15(3)24-21(18)26;1-3-2;1-2/h11,13,17H,5-10,12H2,1-4H3,(H,23,27)(H,24,26);3H,1-2H3;1-2H3
InChIKeyVYEWWOMFVVDSCP-UHFFFAOYSA-N
MW476.73 g/mol
LogP5.31
Rot. Bonds6

About 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine

4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine (PubChem CID 144740450) has the molecular formula C26H44N4O2S and a molecular weight of 476.73 g/mol. Its IUPAC name is 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine.

Molecular Properties

Compound Name4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine
PubChem CID144740450
Molecular FormulaC26H44N4O2S
Molecular Weight476.73 g/mol
Exact Mass476.32
IUPAC Name4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine
SMILESCC.CCN(c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1.CNC
InChIInChI=1S/C22H31N3O2S.C2H7N.C2H6/c1-5-25(17-9-7-6-8-10-17)19-13-28-20(16(19)4)22(27)23-12-18-14(2)11-15(3)24-21(18)26;1-3-2;1-2/h11,13,17H,5-10,12H2,1-4H3,(H,23,27)(H,24,26);3H,1-2H3;1-2H3
InChIKeyVYEWWOMFVVDSCP-UHFFFAOYSA-N
XLogP5.31
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine?
The IUPAC name of 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine (CID 144740450) is 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine.
What is the SMILES notation for 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine?
The canonical SMILES for 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine is CC.CCN(c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCCC1.CNC.
What is the InChIKey of 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine?
The InChIKey is VYEWWOMFVVDSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S.C2H7N.C2H6/c1-5-25(17-9-7-6-8-10-17)19-13-28-20(16(19)4)22(27)23-12-18-14(2)11-15(3)24-21(18)26;1-3-2;1-2/h11,13,17H,5-10,12H2,1-4H3,(H,23,27)(H,24,26);3H,1-2H3;1-2H3.
What are the key properties of 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine?
4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine has a molecular weight of 476.73 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylthiophene-2-carboxamide;ethane;N-methylmethanamine is sourced from PubChem (CID 144740450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).