[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate

C22H25N5O2S — CID 87883014

IUPAC[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cccc(N2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)n1
InChIInChI=1S/C22H25N5O2S/c1-16-4-3-5-19(24-16)26-12-14-27(15-13-26)22(28)29-18-8-6-17(7-9-18)20(30)21-23-10-11-25(21)2/h3-11,20,30H,12-15H2,1-2H3
InChIKeyVQJKHGKXKPSATA-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.46
Rot. Bonds4

About [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 87883014) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID87883014
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cccc(N2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)n1
InChIInChI=1S/C22H25N5O2S/c1-16-4-3-5-19(24-16)26-12-14-27(15-13-26)22(28)29-18-8-6-17(7-9-18)20(30)21-23-10-11-25(21)2/h3-11,20,30H,12-15H2,1-2H3
InChIKeyVQJKHGKXKPSATA-UHFFFAOYSA-N
XLogP3.46
TPSA63.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 87940448
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940568
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 87940585
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940391
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
CID 87913938
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913870
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 87913898
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 87940454
3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
CID 87913911
[1-(6-methyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 90351266
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
1-(6-methyl-2-pyridinyl)-4-pyridin-2-ylpiperazine
CID 133313241

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 87883014) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate is Cc1cccc(N2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)n1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is VQJKHGKXKPSATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16-4-3-5-19(24-16)26-12-14-27(15-13-26)22(28)29-18-8-6-17(7-9-18)20(30)21-23-10-11-25(21)2/h3-11,20,30H,12-15H2,1-2H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 87883014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).