4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane

C46H62N10O8S6 — CID 157098162

About 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane

4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane (PubChem CID 157098162) has the molecular formula C46H62N10O8S6 and a molecular weight of 1075.47 g/mol. Its IUPAC name is 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane.

Molecular Properties

• Compound Name: 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane
• PubChem CID: 157098162
• Molecular Formula: C46H62N10O8S6
• Molecular Weight: 1075.47 g/mol
• Exact Mass: 1074.31
• IUPAC Name: 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane
• SMILES: CC(=O)OC(C)=O.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(N)CC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(NC(C)=O)CC4)sc3c2)ccn1.S.S.S.S
• InChI: InChI=1S/C22H25N5O3S.C20H23N5O2S.C4H6O3.4H2S/c1-13(28)25-14-3-5-15(6-4-14)26-22-27-18-8-7-16(12-20(18)31-22)30-17-9-10-24-19(11-17)21(29)23-2;1-22-19(26)17-10-15(8-9-23-17)27-14-6-7-16-18(11-14)28-20(25-16)24-13-4-2-12(21)3-5-13;1-3(5)7-4(2)6;;;;/h7-12,14-15H,3-6H2,1-2H3,(H,23,29)(H,25,28)(H,26,27);6-13H,2-5,21H2,1H3,(H,22,26)(H,24,25);1-2H3;4*1H2
• InChIKey: AFLICKOOVQFEBX-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 250.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1075.47
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane?

The IUPAC name of 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane (CID 157098162) is 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane.

What is the SMILES notation for 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane?

The canonical SMILES for 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane is CC(=O)OC(C)=O.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(N)CC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(NC(C)=O)CC4)sc3c2)ccn1.S.S.S.S.

What is the InChIKey of 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane?

The InChIKey is AFLICKOOVQFEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.C20H23N5O2S.C4H6O3.4H2S/c1-13(28)25-14-3-5-15(6-4-14)26-22-27-18-8-7-16(12-20(18)31-22)30-17-9-10-24-19(11-17)21(29)23-2;1-22-19(26)17-10-15(8-9-23-17)27-14-6-7-16-18(11-14)28-20(25-16)24-13-4-2-12(21)3-5-13;1-3(5)7-4(2)6;;;;/h7-12,14-15H,3-6H2,1-2H3,(H,23,29)(H,25,28)(H,26,27);6-13H,2-5,21H2,1H3,(H,22,26)(H,24,25);1-2H3;4*1H2.

What are the key properties of 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane?

4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane has a molecular weight of 1075.47 g/mol, XLogP of 7.77, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;acetyl acetate;4-[[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;sulfane is sourced from PubChem (CID 157098162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).