tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate

C21H26FN3O5S2 — CID 44599780

IUPACtert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(NC(=O)c3ccc(S(C)(=O)=O)cc3F)s2)CC1
InChIInChI=1S/C21H26FN3O5S2/c1-21(2,3)30-20(27)25-9-7-13(8-10-25)17-12-23-19(31-17)24-18(26)15-6-5-14(11-16(15)22)32(4,28)29/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,26)
InChIKeyXYPUTHSVGHFDRR-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate (PubChem CID 44599780) has the molecular formula C21H26FN3O5S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
PubChem CID44599780
Molecular FormulaC21H26FN3O5S2
Molecular Weight483.59 g/mol
Exact Mass483.13
IUPAC Nametert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(NC(=O)c3ccc(S(C)(=O)=O)cc3F)s2)CC1
InChIInChI=1S/C21H26FN3O5S2/c1-21(2,3)30-20(27)25-9-7-13(8-10-25)17-12-23-19(31-17)24-18(26)15-6-5-14(11-16(15)22)32(4,28)29/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,26)
InChIKeyXYPUTHSVGHFDRR-UHFFFAOYSA-N
XLogP4.05
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 46200842
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71471712
tert-butyl 4-[2-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
CID 131988162
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-[4-[(2-acetamido-4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66911119
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
CID 66963351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate (CID 44599780) is tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(NC(=O)c3ccc(S(C)(=O)=O)cc3F)s2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is XYPUTHSVGHFDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S2/c1-21(2,3)30-20(27)25-9-7-13(8-10-25)17-12-23-19(31-17)24-18(26)15-6-5-14(11-16(15)22)32(4,28)29/h5-6,11-13H,7-10H2,1-4H3,(H,23,24,26).
What are the key properties of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44599780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).