(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate

C24H33N3O4S2 — CID 87647170

IUPAC(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate
SMILESCc1nc(SCC[C@@H]2C[N+](Cc3ccccc3)(C(=O)[O-])CCN2C(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C24H33N3O4S2/c1-17-18(2)33-21(25-17)32-14-11-20-16-27(23(29)30,15-19-9-7-6-8-10-19)13-12-26(20)22(28)31-24(3,4)5/h6-10,20H,11-16H2,1-5H3/t20-,27?/m1/s1
InChIKeyZNXZJNJAQMGPCX-ACVCQEAVSA-N
MW491.68 g/mol
LogP4.22
Rot. Bonds6

About (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate

(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate (PubChem CID 87647170) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate
PubChem CID87647170
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate
SMILESCc1nc(SCC[C@@H]2C[N+](Cc3ccccc3)(C(=O)[O-])CCN2C(=O)OC(C)(C)C)sc1C
InChIInChI=1S/C24H33N3O4S2/c1-17-18(2)33-21(25-17)32-14-11-20-16-27(23(29)30,15-19-9-7-6-8-10-19)13-12-26(20)22(28)31-24(3,4)5/h6-10,20H,11-16H2,1-5H3/t20-,27?/m1/s1
InChIKeyZNXZJNJAQMGPCX-ACVCQEAVSA-N
XLogP4.22
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate?
The IUPAC name of (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate (CID 87647170) is (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate.
What is the SMILES notation for (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate?
The canonical SMILES for (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate is Cc1nc(SCC[C@@H]2C[N+](Cc3ccccc3)(C(=O)[O-])CCN2C(=O)OC(C)(C)C)sc1C.
What is the InChIKey of (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate?
The InChIKey is ZNXZJNJAQMGPCX-ACVCQEAVSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-17-18(2)33-21(25-17)32-14-11-20-16-27(23(29)30,15-19-9-7-6-8-10-19)13-12-26(20)22(28)31-24(3,4)5/h6-10,20H,11-16H2,1-5H3/t20-,27?/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate?
(3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-carboxylate is sourced from PubChem (CID 87647170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).