methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C30H25N9O4S — CID 23661647

IUPACmethyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(N3CCC(c4nc(C(=O)Nc5nc6ccc(C(=O)c7ccccc7)cc6[nH]5)cs4)CC3)n2n1
InChIInChI=1S/C30H25N9O4S/c1-43-28(42)25-35-30-31-12-9-23(39(30)37-25)38-13-10-18(11-14-38)27-32-22(16-44-27)26(41)36-29-33-20-8-7-19(15-21(20)34-29)24(40)17-5-3-2-4-6-17/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H2,33,34,36,41)
InChIKeySXGGTKPFKVEJKV-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.11
Rot. Bonds7

About methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 23661647) has the molecular formula C30H25N9O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID23661647
Molecular FormulaC30H25N9O4S
Molecular Weight607.66 g/mol
Exact Mass607.18
IUPAC Namemethyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(N3CCC(c4nc(C(=O)Nc5nc6ccc(C(=O)c7ccccc7)cc6[nH]5)cs4)CC3)n2n1
InChIInChI=1S/C30H25N9O4S/c1-43-28(42)25-35-30-31-12-9-23(39(30)37-25)38-13-10-18(11-14-38)27-32-22(16-44-27)26(41)36-29-33-20-8-7-19(15-21(20)34-29)24(40)17-5-3-2-4-6-17/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H2,33,34,36,41)
InChIKeySXGGTKPFKVEJKV-UHFFFAOYSA-N
XLogP4.11
TPSA160.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 23661647) is methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nccc(N3CCC(c4nc(C(=O)Nc5nc6ccc(C(=O)c7ccccc7)cc6[nH]5)cs4)CC3)n2n1.
What is the InChIKey of methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SXGGTKPFKVEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O4S/c1-43-28(42)25-35-30-31-12-9-23(39(30)37-25)38-13-10-18(11-14-38)27-32-22(16-44-27)26(41)36-29-33-20-8-7-19(15-21(20)34-29)24(40)17-5-3-2-4-6-17/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H2,33,34,36,41).
What are the key properties of methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[4-[(6-benzoyl-1H-benzimidazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 23661647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).