2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide

C35H35N5O7S2 — CID 90056854

About 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide

2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide (PubChem CID 90056854) has the molecular formula C35H35N5O7S2 and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
• PubChem CID: 90056854
• Molecular Formula: C35H35N5O7S2
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.20
• IUPAC Name: 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
• SMILES: O=C(Cc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1)NCC1(O)CCC1
• InChI: InChI=1S/C35H35N5O7S2/c41-29(36-22-35(43)13-4-14-35)20-30-38-39-32(47-30)31(49(44,45)21-23-5-2-1-3-6-23)33-37-27-12-11-26(19-28(27)48-33)24-7-9-25(10-8-24)34(42)40-15-17-46-18-16-40/h1-3,5-12,19,31,43H,4,13-18,20-22H2,(H,36,41)
• InChIKey: GATXNRCYDLNWED-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 164.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?

The IUPAC name of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide (CID 90056854) is 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide.

What is the SMILES notation for 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?

The canonical SMILES for 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide is O=C(Cc1nnc(C(c2nc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1)NCC1(O)CCC1.

What is the InChIKey of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?

The InChIKey is GATXNRCYDLNWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O7S2/c41-29(36-22-35(43)13-4-14-35)20-30-38-39-32(47-30)31(49(44,45)21-23-5-2-1-3-6-23)33-37-27-12-11-26(19-28(27)48-33)24-7-9-25(10-8-24)34(42)40-15-17-46-18-16-40/h1-3,5-12,19,31,43H,4,13-18,20-22H2,(H,36,41).

What are the key properties of 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide?

2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide has a molecular weight of 701.83 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[benzylsulfonyl-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide is sourced from PubChem (CID 90056854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).