[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate

C22H27N5O3S — CID 87940568

IUPAC[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(CCN2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)on1
InChIInChI=1S/C22H27N5O3S/c1-16-15-19(30-24-16)7-9-26-11-13-27(14-12-26)22(28)29-18-5-3-17(4-6-18)20(31)21-23-8-10-25(21)2/h3-6,8,10,15,20,31H,7,9,11-14H2,1-2H3
InChIKeyKCPSIKWULCEDSZ-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.09
Rot. Bonds6

About [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate (PubChem CID 87940568) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
PubChem CID87940568
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(CCN2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)on1
InChIInChI=1S/C22H27N5O3S/c1-16-15-19(30-24-16)7-9-26-11-13-27(14-12-26)22(28)29-18-5-3-17(4-6-18)20(31)21-23-8-10-25(21)2/h3-6,8,10,15,20,31H,7,9,11-14H2,1-2H3
InChIKeyKCPSIKWULCEDSZ-UHFFFAOYSA-N
XLogP3.09
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 87940585
[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-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940391
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 87883014
2-[4-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 87913898
[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
3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
CID 87913911
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 87940454
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 87940573
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-[2-(1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 11327227
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 87940474

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate (CID 87940568) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate is Cc1cc(CCN2CCN(C(=O)Oc3ccc(C(S)c4nccn4C)cc3)CC2)on1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is KCPSIKWULCEDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16-15-19(30-24-16)7-9-26-11-13-27(14-12-26)22(28)29-18-5-3-17(4-6-18)20(31)21-23-8-10-25(21)2/h3-6,8,10,15,20,31H,7,9,11-14H2,1-2H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87940568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).