N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide

C27H22ClN3O3S — CID 43967078

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide (PubChem CID 43967078) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
• PubChem CID: 43967078
• Molecular Formula: C27H22ClN3O3S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.11
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
• SMILES: CCOc1ccc2ccccc2c1C(=O)N(Cc1cccnc1)c1nc2c(OC)ccc(Cl)c2s1
• InChI: InChI=1S/C27H22ClN3O3S/c1-3-34-21-12-10-18-8-4-5-9-19(18)23(21)26(32)31(16-17-7-6-14-29-15-17)27-30-24-22(33-2)13-11-20(28)25(24)35-27/h4-15H,3,16H2,1-2H3
• InChIKey: AFANMIIZMXKDAK-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	6.75
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)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide (CID 43967078) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)N(Cc1cccnc1)c1nc2c(OC)ccc(Cl)c2s1.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide?

The InChIKey is AFANMIIZMXKDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-3-34-21-12-10-18-8-4-5-9-19(18)23(21)26(32)31(16-17-7-6-14-29-15-17)27-30-24-22(33-2)13-11-20(28)25(24)35-27/h4-15H,3,16H2,1-2H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 6.75, 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)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 43967078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).