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

C27H29ClN4O4S — CID 43821924

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

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide (PubChem CID 43821924) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
• PubChem CID: 43821924
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)n1
• InChI: InChI=1S/C27H29ClN4O4S/c1-16(2)25(26(34)31-21-9-10-22-23(12-21)36-15-35-22)32(13-19-5-7-20(28)8-6-19)24(33)14-37-27-29-17(3)11-18(4)30-27/h5-12,16,25H,13-15H2,1-4H3,(H,31,34)
• InChIKey: XJBWWTVKBYVTTO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide (CID 43821924) is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)C(C)C)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?

The InChIKey is XJBWWTVKBYVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-16(2)25(26(34)31-21-9-10-22-23(12-21)36-15-35-22)32(13-19-5-7-20(28)8-6-19)24(33)14-37-27-29-17(3)11-18(4)30-27/h5-12,16,25H,13-15H2,1-4H3,(H,31,34).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide has a molecular weight of 541.07 g/mol, XLogP of 5.26, 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-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 43821924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).