[4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C34H43N5O5S2 — CID 142698067

About [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 142698067) has the molecular formula C34H43N5O5S2 and a molecular weight of 665.88 g/mol. Its IUPAC name is [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 142698067
• Molecular Formula: C34H43N5O5S2
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.27
• IUPAC Name: [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1
• InChI: InChI=1S/C34H43N5O5S2/c1-24(2)21-39(23-31(40)30(37-34(41)42)19-25-9-5-3-6-10-25)46(43,44)28-13-14-29-32(20-28)45-33(36-29)35-27-15-17-38(18-16-27)22-26-11-7-4-8-12-26/h3-14,20,24,27,30-31,37,40H,15-19,21-23H2,1-2H3,(H,35,36)(H,41,42)
• InChIKey: NDLLXMYSRZDOPJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 142698067) is [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1.

What is the InChIKey of [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is NDLLXMYSRZDOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5S2/c1-24(2)21-39(23-31(40)30(37-34(41)42)19-25-9-5-3-6-10-25)46(43,44)28-13-14-29-32(20-28)45-33(36-29)35-27-15-17-38(18-16-27)22-26-11-7-4-8-12-26/h3-14,20,24,27,30-31,37,40H,15-19,21-23H2,1-2H3,(H,35,36)(H,41,42).

What are the key properties of [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 665.88 g/mol, XLogP of 5.26, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 142698067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).