methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

C14H20ClN3O4S — CID 51118404

IUPACmethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(20)18-7-5-17(6-8-18)12-16-10(15)9(23-12)11(19)21-4/h5-8H2,1-4H3
InChIKeyFGBMSXJCBVKJJO-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.64
Rot. Bonds2

About methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 51118404) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID51118404
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Namemethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(20)18-7-5-17(6-8-18)12-16-10(15)9(23-12)11(19)21-4/h5-8H2,1-4H3
InChIKeyFGBMSXJCBVKJJO-UHFFFAOYSA-N
XLogP2.64
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 63938661
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate
CID 90440203
methyl 4-chloro-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51119286
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 65281664
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066
methyl 4-chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 113234215
methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 61224291
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
2-(4-acetylpiperazin-1-yl)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 78979372
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 51118404) is methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is FGBMSXJCBVKJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-14(2,3)22-13(20)18-7-5-17(6-8-18)12-16-10(15)9(23-12)11(19)21-4/h5-8H2,1-4H3.
What are the key properties of methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51118404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).