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

C30H36N4O4S — CID 43821714

IUPAC1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(C)n3)CCCCC2)c(OC)c1
InChIInChI=1S/C30H36N4O4S/c1-21-17-22(2)32-29(31-21)39-20-27(35)34(19-23-11-7-5-8-12-23)30(15-9-6-10-16-30)28(36)33-25-14-13-24(37-3)18-26(25)38-4/h5,7-8,11-14,17-18H,6,9-10,15-16,19-20H2,1-4H3,(H,33,36)
InChIKeyAJDQZKFFXDDFOK-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.57
Rot. Bonds10

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

1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 43821714) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
PubChem CID43821714
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(C)n3)CCCCC2)c(OC)c1
InChIInChI=1S/C30H36N4O4S/c1-21-17-22(2)32-29(31-21)39-20-27(35)34(19-23-11-7-5-8-12-23)30(15-9-6-10-16-30)28(36)33-25-14-13-24(37-3)18-26(25)38-4/h5,7-8,11-14,17-18H,6,9-10,15-16,19-20H2,1-4H3,(H,33,36)
InChIKeyAJDQZKFFXDDFOK-UHFFFAOYSA-N
XLogP5.57
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
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)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
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)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 43821720
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
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821171
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

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide (CID 43821714) is 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)CSc3nc(C)cc(C)n3)CCCCC2)c(OC)c1.
What is the InChIKey of 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is AJDQZKFFXDDFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-21-17-22(2)32-29(31-21)39-20-27(35)34(19-23-11-7-5-8-12-23)30(15-9-6-10-16-30)28(36)33-25-14-13-24(37-3)18-26(25)38-4/h5,7-8,11-14,17-18H,6,9-10,15-16,19-20H2,1-4H3,(H,33,36).
What are the key properties of 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide?
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 43821714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).