propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C20H26FN3O4S2 — CID 66911137

IUPACpropan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc(CNc3ccc(S(C)(=O)=O)cc3F)cs2)CC1
InChIInChI=1S/C20H26FN3O4S2/c1-13(2)28-20(25)24-8-6-14(7-9-24)19-23-15(12-29-19)11-22-18-5-4-16(10-17(18)21)30(3,26)27/h4-5,10,12-14,22H,6-9,11H2,1-3H3
InChIKeyDPCGPBBIBKCSDM-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.02
Rot. Bonds6

About propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 66911137) has the molecular formula C20H26FN3O4S2 and a molecular weight of 455.58 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID66911137
Molecular FormulaC20H26FN3O4S2
Molecular Weight455.58 g/mol
Exact Mass455.13
IUPAC Namepropan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc(CNc3ccc(S(C)(=O)=O)cc3F)cs2)CC1
InChIInChI=1S/C20H26FN3O4S2/c1-13(2)28-20(25)24-8-6-14(7-9-24)19-23-15(12-29-19)11-22-18-5-4-16(10-17(18)21)30(3,26)27/h4-5,10,12-14,22H,6-9,11H2,1-3H3
InChIKeyDPCGPBBIBKCSDM-UHFFFAOYSA-N
XLogP4.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 66911137) is propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nc(CNc3ccc(S(C)(=O)=O)cc3F)cs2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DPCGPBBIBKCSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4S2/c1-13(2)28-20(25)24-8-6-14(7-9-24)19-23-15(12-29-19)11-22-18-5-4-16(10-17(18)21)30(3,26)27/h4-5,10,12-14,22H,6-9,11H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66911137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).