tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C18H21F2N3O2S — CID 68776217

IUPACtert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(F)cc3F)cs2)CC1
InChIInChI=1S/C18H21F2N3O2S/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-21-15(11-26-16)13-5-4-12(19)10-14(13)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMWJDJVLDHBTIGG-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 68776217) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID68776217
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Nametert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(F)cc3F)cs2)CC1
InChIInChI=1S/C18H21F2N3O2S/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-21-15(11-26-16)13-5-4-12(19)10-14(13)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMWJDJVLDHBTIGG-UHFFFAOYSA-N
XLogP4.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[4-(3-methyl-2,3-dihydropyridin-4-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 143759270
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
CID 69363856
tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 52502675
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
tert-butyl 6-fluoro-8-[[2-methyl-6-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004589
tert-butyl 4-[4-(2H-benzotriazol-5-ylcarbamoyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 59496775
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 68776217) is tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(F)cc3F)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MWJDJVLDHBTIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-21-15(11-26-16)13-5-4-12(19)10-14(13)20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68776217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).