1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H40F2N4O5S — CID 21086982

About 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 21086982) has the molecular formula C33H40F2N4O5S and a molecular weight of 642.77 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 21086982
• Molecular Formula: C33H40F2N4O5S
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.27
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC2CS(=O)(=O)Nc3ccccc32)c1
• InChI: InChI=1S/C33H40F2N4O5S/c1-4-10-39(11-5-2)33(42)24-13-21(3)12-23(17-24)32(41)37-29(16-22-14-25(34)18-26(35)15-22)31(40)19-36-30-20-45(43,44)38-28-9-7-6-8-27(28)30/h6-9,12-15,17-18,29-31,36,38,40H,4-5,10-11,16,19-20H2,1-3H3,(H,37,41)
• InChIKey: LFIRBBNVMQIWHH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 21086982) is 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC2CS(=O)(=O)Nc3ccccc32)c1.

What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is LFIRBBNVMQIWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N4O5S/c1-4-10-39(11-5-2)33(42)24-13-21(3)12-23(17-24)32(41)37-29(16-22-14-25(34)18-26(35)15-22)31(40)19-36-30-20-45(43,44)38-28-9-7-6-8-27(28)30/h6-9,12-15,17-18,29-31,36,38,40H,4-5,10-11,16,19-20H2,1-3H3,(H,37,41).

What are the key properties of 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 642.77 g/mol, XLogP of 4.32, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 21086982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).