4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C27H28N4O4S2 — CID 16939238

About 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 16939238) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 16939238
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
• InChI: InChI=1S/C27H28N4O4S2/c1-19(2)23-6-3-7-24-25(23)29-27(36-24)31(18-20-5-4-12-28-17-20)26(32)21-8-10-22(11-9-21)37(33,34)30-13-15-35-16-14-30/h3-12,17,19H,13-16,18H2,1-2H3
• InChIKey: ROBRPJFICIFXJZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 16939238) is 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12.

What is the InChIKey of 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ROBRPJFICIFXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-19(2)23-6-3-7-24-25(23)29-27(36-24)31(18-20-5-4-12-28-17-20)26(32)21-8-10-22(11-9-21)37(33,34)30-13-15-35-16-14-30/h3-12,17,19H,13-16,18H2,1-2H3.

What are the key properties of 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 536.68 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 16939238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).