N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide

C41H45N11O5S — CID 177171460

About N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide

N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 177171460) has the molecular formula C41H45N11O5S and a molecular weight of 803.95 g/mol. Its IUPAC name is N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 177171460
• Molecular Formula: C41H45N11O5S
• Molecular Weight: 803.95 g/mol
• Exact Mass: 803.33
• IUPAC Name: N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: C[C@H](CN1C=CNN1)C(=O)N1CCC=C(c2ccc3oc(C(=O)N(C)CN(C)C(=O)c4nc5ccc(C6=CCCN(C(=O)CCn7ccnn7)C6)cc5s4)cc3c2)C1
• InChI: InChI=1S/C41H45N11O5S/c1-27(23-52-19-14-43-46-52)39(54)50-16-5-7-31(25-50)28-9-11-34-32(20-28)21-35(57-34)40(55)47(2)26-48(3)41(56)38-44-33-10-8-29(22-36(33)58-38)30-6-4-15-49(24-30)37(53)12-17-51-18-13-42-45-51/h6-11,13-14,18-22,27,43,46H,4-5,12,15-17,23-26H2,1-3H3/t27-/m1/s1
• InChIKey: IZWVCAJYUBJKGJ-HHHXNRCGSA-N
• XLogP: 4.19
• TPSA: 165.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.95
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide (CID 177171460) is N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide is C[C@H](CN1C=CNN1)C(=O)N1CCC=C(c2ccc3oc(C(=O)N(C)CN(C)C(=O)c4nc5ccc(C6=CCCN(C(=O)CCn7ccnn7)C6)cc5s4)cc3c2)C1.

What is the InChIKey of N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is IZWVCAJYUBJKGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C41H45N11O5S/c1-27(23-52-19-14-43-46-52)39(54)50-16-5-7-31(25-50)28-9-11-34-32(20-28)21-35(57-34)40(55)47(2)26-48(3)41(56)38-44-33-10-8-29(22-36(33)58-38)30-6-4-15-49(24-30)37(53)12-17-51-18-13-42-45-51/h6-11,13-14,18-22,27,43,46H,4-5,12,15-17,23-26H2,1-3H3/t27-/m1/s1.

What are the key properties of N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide?

N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 803.95 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[5-[1-[(2R)-3-(1,2-dihydrotriazol-3-yl)-2-methylpropanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carbonyl]-methylamino]methyl]-N-methyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 177171460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).