tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

C20H25ClN2O2S — CID 175038811

IUPACtert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1-c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O2S/c1-13-17(15-6-5-7-16(21)12-15)26-18(22-13)14-8-10-23(11-9-14)19(24)25-20(2,3)4/h5-7,12,14H,8-11H2,1-4H3
InChIKeyQSMJDNOPVMIUGM-UHFFFAOYSA-N
MW392.95 g/mol
LogP5.89
Rot. Bonds2

About tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 175038811) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID175038811
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Nametert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1-c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O2S/c1-13-17(15-6-5-7-16(21)12-15)26-18(22-13)14-8-10-23(11-9-14)19(24)25-20(2,3)4/h5-7,12,14H,8-11H2,1-4H3
InChIKeyQSMJDNOPVMIUGM-UHFFFAOYSA-N
XLogP5.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.95
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1-phenylpyrazol-3-yl]piperidine-1-carboxylate;ethane
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tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
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tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
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tert-butyl 2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 168510058
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 175038811) is tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate is Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1-c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is QSMJDNOPVMIUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-13-17(15-6-5-7-16(21)12-15)26-18(22-13)14-8-10-23(11-9-14)19(24)25-20(2,3)4/h5-7,12,14H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 392.95 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175038811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).