N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide

C29H32N4O4S — CID 4301474

IUPACN-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1
InChIInChI=1S/C29H32N4O4S/c1-20-15-21(2)31-28(30-20)38-18-26(34)33(17-22-9-5-3-6-10-22)29(13-7-4-8-14-29)27(35)32-23-11-12-24-25(16-23)37-19-36-24/h3,5-6,9-12,15-16H,4,7-8,13-14,17-19H2,1-2H3,(H,32,35)
InChIKeyWHGRWVKJCKMVJA-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.28
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide (PubChem CID 4301474) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide
PubChem CID4301474
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide
SMILESCc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1
InChIInChI=1S/C29H32N4O4S/c1-20-15-21(2)31-28(30-20)38-18-26(34)33(17-22-9-5-3-6-10-22)29(13-7-4-8-14-29)27(35)32-23-11-12-24-25(16-23)37-19-36-24/h3,5-6,9-12,15-16H,4,7-8,13-14,17-19H2,1-2H3,(H,32,35)
InChIKeyWHGRWVKJCKMVJA-UHFFFAOYSA-N
XLogP5.28
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 3267086
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
(2R)-N,2-bis(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 1492321
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetamide
CID 1492026
N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
CID 4048071
(2R)-N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-[(1R)-cyclohex-3-en-1-yl]acetamide
CID 1492272
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)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 43821924
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 1492261
2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 4524319
N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide
CID 43821971
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
CID 1492015

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide (CID 4301474) is N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is WHGRWVKJCKMVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-20-15-21(2)31-28(30-20)38-18-26(34)33(17-22-9-5-3-6-10-22)29(13-7-4-8-14-29)27(35)32-23-11-12-24-25(16-23)37-19-36-24/h3,5-6,9-12,15-16H,4,7-8,13-14,17-19H2,1-2H3,(H,32,35).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 4301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).