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

C30H31N5O6S — CID 71780938

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid
SMILESCc1csc(C(C#N)C(=O)CN2CCC(Cn3c(COc4ccccc4)nc4ccccc43)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C28H29N5O2S.C2H2O4/c1-20-19-36-28(30-20)23(15-29)26(34)17-32-13-11-21(12-14-32)16-33-25-10-6-5-9-24(25)31-27(33)18-35-22-7-3-2-4-8-22;3-1(4)2(5)6/h2-10,19,21,23H,11-14,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCQQNOAWOZTAHW-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.12
Rot. Bonds9

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

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid (PubChem CID 71780938) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid
PubChem CID71780938
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid
SMILESCc1csc(C(C#N)C(=O)CN2CCC(Cn3c(COc4ccccc4)nc4ccccc43)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C28H29N5O2S.C2H2O4/c1-20-19-36-28(30-20)23(15-29)26(34)17-32-13-11-21(12-14-32)16-33-25-10-6-5-9-24(25)31-27(33)18-35-22-7-3-2-4-8-22;3-1(4)2(5)6/h2-10,19,21,23H,11-14,16-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCQQNOAWOZTAHW-UHFFFAOYSA-N
XLogP4.12
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(Difluoromethyl)benzimidazol-2-yl]methyl 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 32929592
[2-(2-Methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 37742309
[2-(3-Methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 37742312
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-methylbenzimidazol-1-yl)acetate
CID 40137807
[2-[(4-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-ethylbenzimidazol-1-yl)acetate
CID 46625082
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 55494964
1-[1-(Difluoromethyl)benzimidazol-2-yl]ethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55582767
2-[1-(Difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile
CID 112821822
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 31336101
2-(4-Methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile
CID 45503438
2-(4-((2-(phenoxymethyl)-1H-benzo[d]imidazol-1-yl)methyl)piperidin-1-yl)-N-(thiazol-2-yl)acetamide oxalate
CID 71780934
4-((2-(phenoxymethyl)-1H-benzo[d]imidazol-1-yl)methyl)-N-(thiophen-2-yl)piperidine-1-carboxamide oxalate
CID 71780975

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid (CID 71780938) is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid is Cc1csc(C(C#N)C(=O)CN2CCC(Cn3c(COc4ccccc4)nc4ccccc43)CC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid?
The InChIKey is XCQQNOAWOZTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S.C2H2O4/c1-20-19-36-28(30-20)23(15-29)26(34)17-32-13-11-21(12-14-32)16-33-25-10-6-5-9-24(25)31-27(33)18-35-22-7-3-2-4-8-22;3-1(4)2(5)6/h2-10,19,21,23H,11-14,16-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid?
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid has a molecular weight of 589.67 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]butanenitrile;oxalic acid is sourced from PubChem (CID 71780938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).