2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide

C21H23N5OS — CID 118723455

IUPAC2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide
SMILESCc1nc(Nc2ccc(C(C)C)cc2)nc(SC(C(N)=O)c2ccccc2)n1
InChIInChI=1S/C21H23N5OS/c1-13(2)15-9-11-17(12-10-15)25-20-23-14(3)24-21(26-20)28-18(19(22)27)16-7-5-4-6-8-16/h4-13,18H,1-3H3,(H2,22,27)(H,23,24,25,26)
InChIKeyKNFSKHFFBITTRN-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.37
Rot. Bonds7

About 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide

2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide (PubChem CID 118723455) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide
PubChem CID118723455
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide
SMILESCc1nc(Nc2ccc(C(C)C)cc2)nc(SC(C(N)=O)c2ccccc2)n1
InChIInChI=1S/C21H23N5OS/c1-13(2)15-9-11-17(12-10-15)25-20-23-14(3)24-21(26-20)28-18(19(22)27)16-7-5-4-6-8-16/h4-13,18H,1-3H3,(H2,22,27)(H,23,24,25,26)
InChIKeyKNFSKHFFBITTRN-UHFFFAOYSA-N
XLogP4.37
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide (CID 118723455) is 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide is Cc1nc(Nc2ccc(C(C)C)cc2)nc(SC(C(N)=O)c2ccccc2)n1.
What is the InChIKey of 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is KNFSKHFFBITTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-13(2)15-9-11-17(12-10-15)25-20-23-14(3)24-21(26-20)28-18(19(22)27)16-7-5-4-6-8-16/h4-13,18H,1-3H3,(H2,22,27)(H,23,24,25,26).
What are the key properties of 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide?
2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 393.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-(4-propan-2-ylanilino)-1,3,5-triazin-2-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 118723455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).