methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H27N5O5S — CID 55725962

IUPACmethyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccnc(-n3ccnc3C)c2)CC1
InChIInChI=1S/C24H27N5O5S/c1-17-25-11-14-29(17)22-15-18(7-10-26-22)16-27-23(30)19-8-12-28(13-9-19)35(32,33)21-6-4-3-5-20(21)24(31)34-2/h3-7,10-11,14-15,19H,8-9,12-13,16H2,1-2H3,(H,27,30)
InChIKeyWLEBJJCYSWHYQM-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.08
Rot. Bonds7

About methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55725962) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55725962
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Namemethyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccnc(-n3ccnc3C)c2)CC1
InChIInChI=1S/C24H27N5O5S/c1-17-25-11-14-29(17)22-15-18(7-10-26-22)16-27-23(30)19-8-12-28(13-9-19)35(32,33)21-6-4-3-5-20(21)24(31)34-2/h3-7,10-11,14-15,19H,8-9,12-13,16H2,1-2H3,(H,27,30)
InChIKeyWLEBJJCYSWHYQM-UHFFFAOYSA-N
XLogP2.08
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 47037457
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
1-(2-cyanophenyl)sulfonyl-N-[(2-methoxy-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 38092473
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55727273
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 51115815
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 37312410
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31304480
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55726057
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46778775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 55725962) is methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccnc(-n3ccnc3C)c2)CC1.
What is the InChIKey of methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is WLEBJJCYSWHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-17-25-11-14-29(17)22-15-18(7-10-26-22)16-27-23(30)19-8-12-28(13-9-19)35(32,33)21-6-4-3-5-20(21)24(31)34-2/h3-7,10-11,14-15,19H,8-9,12-13,16H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 497.58 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55725962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).