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

C21H25N5O2S2 — CID 87940585

IUPAC[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCN(CCc3nccs3)CC2)cc1
InChIInChI=1S/C21H25N5O2S2/c1-24-10-7-23-20(24)19(29)16-2-4-17(5-3-16)28-21(27)26-13-11-25(12-14-26)9-6-18-22-8-15-30-18/h2-5,7-8,10,15,19,29H,6,9,11-14H2,1H3
InChIKeyHSCCDUQSBAKDJB-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.25
Rot. Bonds6

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

[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 87940585) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID87940585
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate
SMILESCn1ccnc1C(S)c1ccc(OC(=O)N2CCN(CCc3nccs3)CC2)cc1
InChIInChI=1S/C21H25N5O2S2/c1-24-10-7-23-20(24)19(29)16-2-4-17(5-3-16)28-21(27)26-13-11-25(12-14-26)9-6-18-22-8-15-30-18/h2-5,7-8,10,15,19,29H,6,9,11-14H2,1H3
InChIKeyHSCCDUQSBAKDJB-UHFFFAOYSA-N
XLogP3.25
TPSA63.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.25
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-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 87940568
[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-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 87940448
[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-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 87940573
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 87940474
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 87940454
1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90561095

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate (CID 87940585) is [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate is Cn1ccnc1C(S)c1ccc(OC(=O)N2CCN(CCc3nccs3)CC2)cc1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is HSCCDUQSBAKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-24-10-7-23-20(24)19(29)16-2-4-17(5-3-16)28-21(27)26-13-11-25(12-14-26)9-6-18-22-8-15-30-18/h2-5,7-8,10,15,19,29H,6,9,11-14H2,1H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate?
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 443.60 g/mol, XLogP of 3.25, 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-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87940585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).