2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

C25H35N5O2S — CID 131954026

IUPAC2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(C#N)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H35N5O2S/c1-7-30(19-10-8-18(9-11-19)29(5)6)25-17(4)22(21(13-26)33-25)24(32)27-14-20-15(2)12-16(3)28-23(20)31/h12,18-20H,7-11,14H2,1-6H3,(H,27,32)
InChIKeyVZXIVAGBZMDMIU-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.92
Rot. Bonds7

About 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide

2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 131954026) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID131954026
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(C#N)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C25H35N5O2S/c1-7-30(19-10-8-18(9-11-19)29(5)6)25-17(4)22(21(13-26)33-25)24(32)27-14-20-15(2)12-16(3)28-23(20)31/h12,18-20H,7-11,14H2,1-6H3,(H,27,32)
InChIKeyVZXIVAGBZMDMIU-UHFFFAOYSA-N
XLogP3.92
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 131954026) is 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is CCN(c1sc(C#N)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is VZXIVAGBZMDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-7-30(19-10-8-18(9-11-19)29(5)6)25-17(4)22(21(13-26)33-25)24(32)27-14-20-15(2)12-16(3)28-23(20)31/h12,18-20H,7-11,14H2,1-6H3,(H,27,32).
What are the key properties of 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 469.66 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 131954026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).