(3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide

C26H28N4O4S — CID 166521596

About (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide

(3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide (PubChem CID 166521596) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide
• PubChem CID: 166521596
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide
• SMILES: CN1CCOc2ccc(-c3csc(NC(=O)CNC(=O)c4ccc5c(c4)[C@](C)(CO)CC5)n3)cc21
• InChI: InChI=1S/C26H28N4O4S/c1-26(15-31)8-7-16-3-4-18(11-19(16)26)24(33)27-13-23(32)29-25-28-20(14-35-25)17-5-6-22-21(12-17)30(2)9-10-34-22/h3-6,11-12,14,31H,7-10,13,15H2,1-2H3,(H,27,33)(H,28,29,32)/t26-/m0/s1
• InChIKey: XRLGHLSWHSVFKE-SANMLTNESA-N
• XLogP: 3.20
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide?

The IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide (CID 166521596) is (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide.

What is the SMILES notation for (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide?

The canonical SMILES for (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide is CN1CCOc2ccc(-c3csc(NC(=O)CNC(=O)c4ccc5c(c4)[C@](C)(CO)CC5)n3)cc21.

What is the InChIKey of (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide?

The InChIKey is XRLGHLSWHSVFKE-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-26(15-31)8-7-16-3-4-18(11-19(16)26)24(33)27-13-23(32)29-25-28-20(14-35-25)17-5-6-22-21(12-17)30(2)9-10-34-22/h3-6,11-12,14,31H,7-10,13,15H2,1-2H3,(H,27,33)(H,28,29,32)/t26-/m0/s1.

What are the key properties of (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide?

(3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide is sourced from PubChem (CID 166521596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).