N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H26N8O4S — CID 25070574

IUPACN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1nc(OC)nc(N2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)n1
InChIInChI=1S/C28H26N8O4S/c1-39-27-33-26(34-28(35-27)40-2)36-12-10-17(11-13-36)24-29-21(15-41-24)23(38)32-25-30-19-9-8-18(14-20(19)31-25)22(37)16-6-4-3-5-7-16/h3-9,14-15,17H,10-13H2,1-2H3,(H2,30,31,32,38)
InChIKeyQEDPORPIDXMPLR-UHFFFAOYSA-N
MW570.64 g/mol
LogP4.09
Rot. Bonds8

About N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25070574) has the molecular formula C28H26N8O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID25070574
Molecular FormulaC28H26N8O4S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1nc(OC)nc(N2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)n1
InChIInChI=1S/C28H26N8O4S/c1-39-27-33-26(34-28(35-27)40-2)36-12-10-17(11-13-36)24-29-21(15-41-24)23(38)32-25-30-19-9-8-18(14-20(19)31-25)22(37)16-6-4-3-5-7-16/h3-9,14-15,17H,10-13H2,1-2H3,(H2,30,31,32,38)
InChIKeyQEDPORPIDXMPLR-UHFFFAOYSA-N
XLogP4.09
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 25070574) is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1nc(OC)nc(N2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)n1.
What is the InChIKey of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QEDPORPIDXMPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O4S/c1-39-27-33-26(34-28(35-27)40-2)36-12-10-17(11-13-36)24-29-21(15-41-24)23(38)32-25-30-19-9-8-18(14-20(19)31-25)22(37)16-6-4-3-5-7-16/h3-9,14-15,17H,10-13H2,1-2H3,(H2,30,31,32,38).
What are the key properties of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25070574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).