N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide

C27H29FN4O4S — CID 43821971

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C27H29FN4O4S/c1-5-27(4,25(34)31-21-10-11-22-23(13-21)36-16-35-22)32(14-19-6-8-20(28)9-7-19)24(33)15-37-26-29-17(2)12-18(3)30-26/h6-13H,5,14-16H2,1-4H3,(H,31,34)
InChIKeyWOOXJCRMFARTBH-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.89
Rot. Bonds9

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide (PubChem CID 43821971) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide
PubChem CID43821971
Molecular FormulaC27H29FN4O4S
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C27H29FN4O4S/c1-5-27(4,25(34)31-21-10-11-22-23(13-21)36-16-35-22)32(14-19-6-8-20(28)9-7-19)24(33)15-37-26-29-17(2)12-18(3)30-26/h6-13H,5,14-16H2,1-4H3,(H,31,34)
InChIKeyWOOXJCRMFARTBH-UHFFFAOYSA-N
XLogP4.89
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 1492261
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 43822060
(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
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]acetamide
CID 43821707
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
CID 43821924
N-(1,3-benzodioxol-5-yl)-1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]cyclohexane-1-carboxamide
CID 4301474
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819920
2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43822127
(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)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 3267086
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
CID 43821925

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide (CID 43821971) is N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide?
The InChIKey is WOOXJCRMFARTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-5-27(4,25(34)31-21-10-11-22-23(13-21)36-16-35-22)32(14-19-6-8-20(28)9-7-19)24(33)15-37-26-29-17(2)12-18(3)30-26/h6-13H,5,14-16H2,1-4H3,(H,31,34).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide has a molecular weight of 524.62 g/mol, XLogP of 4.89, 9 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)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-methylbutanamide is sourced from PubChem (CID 43821971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).