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

C24H35BrN4O2S — CID 131954025

IUPAC2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(Br)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C24H35BrN4O2S/c1-7-29(18-10-8-17(9-11-18)28(5)6)24-16(4)20(21(25)32-24)23(31)26-13-19-14(2)12-15(3)27-22(19)30/h12,17-19H,7-11,13H2,1-6H3,(H,26,31)
InChIKeyOXCUQINKDZLRLM-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.81
Rot. Bonds7

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

2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (PubChem CID 131954025) has the molecular formula C24H35BrN4O2S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
PubChem CID131954025
Molecular FormulaC24H35BrN4O2S
Molecular Weight523.54 g/mol
Exact Mass522.17
IUPAC Name2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
SMILESCCN(c1sc(Br)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C24H35BrN4O2S/c1-7-29(18-10-8-17(9-11-18)28(5)6)24-16(4)20(21(25)32-24)23(31)26-13-19-14(2)12-15(3)27-22(19)30/h12,17-19H,7-11,13H2,1-6H3,(H,26,31)
InChIKeyOXCUQINKDZLRLM-UHFFFAOYSA-N
XLogP4.81
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-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-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide (CID 131954025) is 2-bromo-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-bromo-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-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide is CCN(c1sc(Br)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is OXCUQINKDZLRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrN4O2S/c1-7-29(18-10-8-17(9-11-18)28(5)6)24-16(4)20(21(25)32-24)23(31)26-13-19-14(2)12-15(3)27-22(19)30/h12,17-19H,7-11,13H2,1-6H3,(H,26,31).
What are the key properties of 2-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide?
2-bromo-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 523.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-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 131954025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).