oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C27H29N5O6S — CID 71780934

IUPACoxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1nccs1.O=C(O)C(=O)O
InChIInChI=1S/C25H27N5O2S.C2H2O4/c31-24(28-25-26-12-15-33-25)17-29-13-10-19(11-14-29)16-30-22-9-5-4-8-21(22)27-23(30)18-32-20-6-2-1-3-7-20;3-1(4)2(5)6/h1-9,12,15,19H,10-11,13-14,16-18H2,(H,26,28,31);(H,3,4)(H,5,6)
InChIKeyCNKQDPZFGOHWRM-UHFFFAOYSA-N
MW551.63 g/mol
LogP3.58
Rot. Bonds8

About oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 71780934) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Nameoxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID71780934
Molecular FormulaC27H29N5O6S
Molecular Weight551.63 g/mol
Exact Mass551.18
IUPAC Nameoxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1nccs1.O=C(O)C(=O)O
InChIInChI=1S/C25H27N5O2S.C2H2O4/c31-24(28-25-26-12-15-33-25)17-29-13-10-19(11-14-29)16-30-22-9-5-4-8-21(22)27-23(30)18-32-20-6-2-1-3-7-20;3-1(4)2(5)6/h1-9,12,15,19H,10-11,13-14,16-18H2,(H,26,28,31);(H,3,4)(H,5,6)
InChIKeyCNKQDPZFGOHWRM-UHFFFAOYSA-N
XLogP3.58
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 71780934) is oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1nccs1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is CNKQDPZFGOHWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S.C2H2O4/c31-24(28-25-26-12-15-33-25)17-29-13-10-19(11-14-29)16-30-22-9-5-4-8-21(22)27-23(30)18-32-20-6-2-1-3-7-20;3-1(4)2(5)6/h1-9,12,15,19H,10-11,13-14,16-18H2,(H,26,28,31);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 551.63 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 71780934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).