N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

C21H25N3O4S — CID 24981166

IUPACN-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-4-6-16(7-5-15)23-20(26)13-29-14-21(27)24(2)12-19(25)22-17-8-10-18(28-3)11-9-17/h4-11H,12-14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyQSCIQOASMGRKDL-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.77
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (PubChem CID 24981166) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
PubChem CID24981166
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-4-6-16(7-5-15)23-20(26)13-29-14-21(27)24(2)12-19(25)22-17-8-10-18(28-3)11-9-17/h4-11H,12-14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyQSCIQOASMGRKDL-UHFFFAOYSA-N
XLogP2.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (CID 24981166) is N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is COc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The InChIKey is QSCIQOASMGRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-4-6-16(7-5-15)23-20(26)13-29-14-21(27)24(2)12-19(25)22-17-8-10-18(28-3)11-9-17/h4-11H,12-14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 24981166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).