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

C20H23F2N3O3S — CID 58564090

IUPACtert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H23F2N3O3S/c1-20(2,3)28-19(27)25-9-5-4-6-16(25)17(26)24-18-23-15(11-29-18)12-7-8-13(21)14(22)10-12/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,23,24,26)/t16-/m0/s1
InChIKeyBOGDIUHOMKXPOI-INIZCTEOSA-N
MW423.49 g/mol
LogP4.82
Rot. Bonds3

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

tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 58564090) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID58564090
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Nametert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C20H23F2N3O3S/c1-20(2,3)28-19(27)25-9-5-4-6-16(25)17(26)24-18-23-15(11-29-18)12-7-8-13(21)14(22)10-12/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,23,24,26)/t16-/m0/s1
InChIKeyBOGDIUHOMKXPOI-INIZCTEOSA-N
XLogP4.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate (CID 58564090) is tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is BOGDIUHOMKXPOI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-20(2,3)28-19(27)25-9-5-4-6-16(25)17(26)24-18-23-15(11-29-18)12-7-8-13(21)14(22)10-12/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,23,24,26)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58564090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).