5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

C29H36N6O4S — CID 167034397

About 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide

5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 167034397) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• PubChem CID: 167034397
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• SMILES: CCN1CCC(c2nc3cc(C4CC[C@H](C)CN4C(=O)C(=O)Nc4cnc(OC)c(C(N)=O)c4)ccc3s2)CC1
• InChI: InChI=1S/C29H36N6O4S/c1-4-34-11-9-18(10-12-34)28-33-22-13-19(6-8-24(22)40-28)23-7-5-17(2)16-35(23)29(38)26(37)32-20-14-21(25(30)36)27(39-3)31-15-20/h6,8,13-15,17-18,23H,4-5,7,9-12,16H2,1-3H3,(H2,30,36)(H,32,37)/t17-,23?/m0/s1
• InChIKey: JMXSHRSXMKGRAB-NVHKAFQKSA-N
• XLogP: 3.94
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (CID 167034397) is 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is CCN1CCC(c2nc3cc(C4CC[C@H](C)CN4C(=O)C(=O)Nc4cnc(OC)c(C(N)=O)c4)ccc3s2)CC1.

What is the InChIKey of 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The InChIKey is JMXSHRSXMKGRAB-NVHKAFQKSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-4-34-11-9-18(10-12-34)28-33-22-13-19(6-8-24(22)40-28)23-7-5-17(2)16-35(23)29(38)26(37)32-20-14-21(25(30)36)27(39-3)31-15-20/h6,8,13-15,17-18,23H,4-5,7,9-12,16H2,1-3H3,(H2,30,36)(H,32,37)/t17-,23?/m0/s1.

What are the key properties of 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(5S)-2-[2-(1-ethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 167034397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).