N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide

C26H34ClN3O3S — CID 43999922

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide (PubChem CID 43999922) has the molecular formula C26H34ClN3O3S and a molecular weight of 504.10 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
• PubChem CID: 43999922
• Molecular Formula: C26H34ClN3O3S
• Molecular Weight: 504.10 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
• SMILES: COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)C34CC5CC(CC(C5)C3)C4)nc12
• InChI: InChI=1S/C26H34ClN3O3S/c1-32-21-4-3-20(27)23-22(21)28-25(34-23)30(6-2-5-29-7-9-33-10-8-29)24(31)26-14-17-11-18(15-26)13-19(12-17)16-26/h3-4,17-19H,2,5-16H2,1H3
• InChIKey: RMYMFJKUNUYZBD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.10
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide (CID 43999922) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide is COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)C34CC5CC(CC(C5)C3)C4)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?

The InChIKey is RMYMFJKUNUYZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3S/c1-32-21-4-3-20(27)23-22(21)28-25(34-23)30(6-2-5-29-7-9-33-10-8-29)24(31)26-14-17-11-18(15-26)13-19(12-17)16-26/h3-4,17-19H,2,5-16H2,1H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide has a molecular weight of 504.10 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide is sourced from PubChem (CID 43999922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).