[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

C22H25N5O2S — CID 57455924

IUPAC[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESCn1ccnc1SCc1ccc(OC(=O)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-25-11-10-24-21(25)30-17-18-5-7-20(8-6-18)29-22(28)27-14-12-26(13-15-27)16-19-4-2-3-9-23-19/h2-11H,12-17H2,1H3
InChIKeySQKJHBPSKKBYRS-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.42
Rot. Bonds6

About [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 57455924) 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-(pyridin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID57455924
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESCn1ccnc1SCc1ccc(OC(=O)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c1-25-11-10-24-21(25)30-17-18-5-7-20(8-6-18)29-22(28)27-14-12-26(13-15-27)16-19-4-2-3-9-23-19/h2-11H,12-17H2,1H3
InChIKeySQKJHBPSKKBYRS-UHFFFAOYSA-N
XLogP3.42
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083
N-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108170
2-hydroxyethyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 79345467
N-[(4-methoxyphenyl)methyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727834
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 57456088
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57456170
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 57456022
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (CID 57455924) is [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is Cn1ccnc1SCc1ccc(OC(=O)N2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is SQKJHBPSKKBYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-25-11-10-24-21(25)30-17-18-5-7-20(8-6-18)29-22(28)27-14-12-26(13-15-27)16-19-4-2-3-9-23-19/h2-11H,12-17H2,1H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 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-(pyridin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57455924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).