N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide

C31H38N4O4S — CID 43821731

IUPACN-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccc(C)cc3)C(=O)CSc3nc(C)cc(C)n3)CCCCC2)c(OC)c1
InChIInChI=1S/C31H38N4O4S/c1-21-9-11-24(12-10-21)19-35(28(36)20-40-30-32-22(2)17-23(3)33-30)31(15-7-6-8-16-31)29(37)34-26-14-13-25(38-4)18-27(26)39-5/h9-14,17-18H,6-8,15-16,19-20H2,1-5H3,(H,34,37)
InChIKeyZDUOXUBDIFIWEL-UHFFFAOYSA-N
MW562.74 g/mol
LogP5.88
Rot. Bonds10

About N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide

N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide (PubChem CID 43821731) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
PubChem CID43821731
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC NameN-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccc(C)cc3)C(=O)CSc3nc(C)cc(C)n3)CCCCC2)c(OC)c1
InChIInChI=1S/C31H38N4O4S/c1-21-9-11-24(12-10-21)19-35(28(36)20-40-30-32-22(2)17-23(3)33-30)31(15-7-6-8-16-31)29(37)34-26-14-13-25(38-4)18-27(26)39-5/h9-14,17-18H,6-8,15-16,19-20H2,1-5H3,(H,34,37)
InChIKeyZDUOXUBDIFIWEL-UHFFFAOYSA-N
XLogP5.88
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 3267086
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821727
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 43821785
(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide
CID 98203513
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 43821726
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821734
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43821739
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
N-[4-(dimethylamino)phenyl]-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]cyclopentane-1-carboxamide
CID 43821695
N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide
CID 4301474
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821870

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide (CID 43821731) is N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccc(C)cc3)C(=O)CSc3nc(C)cc(C)n3)CCCCC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?
The InChIKey is ZDUOXUBDIFIWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-21-9-11-24(12-10-21)19-35(28(36)20-40-30-32-22(2)17-23(3)33-30)31(15-7-6-8-16-31)29(37)34-26-14-13-25(38-4)18-27(26)39-5/h9-14,17-18H,6-8,15-16,19-20H2,1-5H3,(H,34,37).
What are the key properties of N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide?
N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 43821731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).