N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C28H39ClN4O4S2 — CID 44931333

About N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44931333) has the molecular formula C28H39ClN4O4S2 and a molecular weight of 595.23 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44931333
• Molecular Formula: C28H39ClN4O4S2
• Molecular Weight: 595.23 g/mol
• Exact Mass: 594.21
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)cc1.Cl
• InChI: InChI=1S/C28H38N4O4S2.ClH/c1-6-22-10-7-8-19-32(22)38(34,35)23-14-12-21(13-15-23)27(33)31(18-9-17-30(3)4)28-29-25-24(36-5)16-11-20(2)26(25)37-28;/h11-16,22H,6-10,17-19H2,1-5H3;1H
• InChIKey: YTRTUQPOLIKRHY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.23
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44931333) is N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)cc1.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is YTRTUQPOLIKRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S2.ClH/c1-6-22-10-7-8-19-32(22)38(34,35)23-14-12-21(13-15-23)27(33)31(18-9-17-30(3)4)28-29-25-24(36-5)16-11-20(2)26(25)37-28;/h11-16,22H,6-10,17-19H2,1-5H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 595.23 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44931333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).