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

C30H34N4O5S — CID 3267086

IUPACN-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide
SMILESCOc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)cc1
InChIInChI=1S/C30H34N4O5S/c1-20-15-21(2)32-29(31-20)40-18-27(35)34(17-22-7-10-24(37-3)11-8-22)30(13-5-4-6-14-30)28(36)33-23-9-12-25-26(16-23)39-19-38-25/h7-12,15-16H,4-6,13-14,17-19H2,1-3H3,(H,33,36)
InChIKeyYDNDTMRBPFKCDK-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.29
Rot. Bonds9

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

N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide (PubChem CID 3267086) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide
PubChem CID3267086
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide
SMILESCOc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)cc1
InChIInChI=1S/C30H34N4O5S/c1-20-15-21(2)32-29(31-20)40-18-27(35)34(17-22-7-10-24(37-3)11-8-22)30(13-5-4-6-14-30)28(36)33-23-9-12-25-26(16-23)39-19-38-25/h7-12,15-16H,4-6,13-14,17-19H2,1-3H3,(H,33,36)
InChIKeyYDNDTMRBPFKCDK-UHFFFAOYSA-N
XLogP5.29
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
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)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
CID 3336746
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
(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-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide
CID 43821971
(2S)-2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 1491999
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide (CID 3267086) is N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide is COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide?
The InChIKey is YDNDTMRBPFKCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-20-15-21(2)32-29(31-20)40-18-27(35)34(17-22-7-10-24(37-3)11-8-22)30(13-5-4-6-14-30)28(36)33-23-9-12-25-26(16-23)39-19-38-25/h7-12,15-16H,4-6,13-14,17-19H2,1-3H3,(H,33,36).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3267086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).