8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C42H55F2N5O7S2 — CID 123257992

About 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 123257992) has the molecular formula C42H55F2N5O7S2 and a molecular weight of 844.06 g/mol. Its IUPAC name is 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 123257992
• Molecular Formula: C42H55F2N5O7S2
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.35
• IUPAC Name: 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1C2CC3C(OCC34CCC14)O2)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1
• InChI: InChI=1S/C42H55F2N5O7S2/c1-24(2)21-49(58(52,53)30-7-8-33-37(19-30)57-40(46-33)45-28-10-13-48(14-11-28)29-5-3-4-6-29)22-35(50)34(17-25-15-26(43)18-27(44)16-25)47-41(51)56-38-31-9-12-42(31)23-54-39-32(42)20-36(38)55-39/h7-8,15-16,18-19,24,28-29,31-32,34-36,38-39,50H,3-6,9-14,17,20-23H2,1-2H3,(H,45,46)(H,47,51)
• InChIKey: WHFLLIFCZRIIJL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 142.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 123257992) is 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)OC1C2CC3C(OCC34CCC14)O2)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1.

What is the InChIKey of 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The InChIKey is WHFLLIFCZRIIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F2N5O7S2/c1-24(2)21-49(58(52,53)30-7-8-33-37(19-30)57-40(46-33)45-28-10-13-48(14-11-28)29-5-3-4-6-29)22-35(50)34(17-25-15-26(43)18-27(44)16-25)47-41(51)56-38-31-9-12-42(31)23-54-39-32(42)20-36(38)55-39/h7-8,15-16,18-19,24,28-29,31-32,34-36,38-39,50H,3-6,9-14,17,20-23H2,1-2H3,(H,45,46)(H,47,51).

What are the key properties of 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 844.06 g/mol, XLogP of 6.28, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8,12-dioxatetracyclo[7.2.1.03,6.06,10]dodecan-2-yl N-[4-[[2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 123257992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).