2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide

C35H41Cl2N5O5S2 — CID 152987370

About 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide

2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide (PubChem CID 152987370) has the molecular formula C35H41Cl2N5O5S2 and a molecular weight of 746.78 g/mol. Its IUPAC name is 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide
• PubChem CID: 152987370
• Molecular Formula: C35H41Cl2N5O5S2
• Molecular Weight: 746.78 g/mol
• Exact Mass: 745.19
• IUPAC Name: 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)Oc1cc(C(=O)NS(=O)(=O)N2CCCCC2)cc2sc(N3CCC(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)nc12
• InChI: InChI=1S/C35H41Cl2N5O5S2/c1-21(2)46-28-19-24(34(43)40-49(44,45)42-15-4-3-5-16-42)20-29-32(28)38-35(48-29)41-17-13-22(14-18-41)9-12-25-31(39-47-33(25)23-10-11-23)30-26(36)7-6-8-27(30)37/h6-8,19-23H,3-5,9-18H2,1-2H3,(H,40,43)
• InChIKey: UVOQOMQTVDANMN-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 117.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.78
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide (CID 152987370) is 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide is CC(C)Oc1cc(C(=O)NS(=O)(=O)N2CCCCC2)cc2sc(N3CCC(CCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)nc12.

What is the InChIKey of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide?

The InChIKey is UVOQOMQTVDANMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N5O5S2/c1-21(2)46-28-19-24(34(43)40-49(44,45)42-15-4-3-5-16-42)20-29-32(28)38-35(48-29)41-17-13-22(14-18-41)9-12-25-31(39-47-33(25)23-10-11-23)30-26(36)7-6-8-27(30)37/h6-8,19-23H,3-5,9-18H2,1-2H3,(H,40,43).

What are the key properties of 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide?

2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide has a molecular weight of 746.78 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperidin-1-yl]-N-piperidin-1-ylsulfonyl-4-propan-2-yloxy-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 152987370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).