tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate

C20H31F2N3O2S — CID 100638143

IUPACtert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2nc(C3CCC(F)(F)CC3)cs2)CC1
InChIInChI=1S/C20H31F2N3O2S/c1-19(2,3)27-18(26)23-15-6-10-25(11-7-15)12-17-24-16(13-28-17)14-4-8-20(21,22)9-5-14/h13-15H,4-12H2,1-3H3,(H,23,26)
InChIKeyOBTURNSRMDRQTQ-UHFFFAOYSA-N
MW415.55 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 100638143) has the molecular formula C20H31F2N3O2S and a molecular weight of 415.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate
PubChem CID100638143
Molecular FormulaC20H31F2N3O2S
Molecular Weight415.55 g/mol
Exact Mass415.21
IUPAC Nametert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2nc(C3CCC(F)(F)CC3)cs2)CC1
InChIInChI=1S/C20H31F2N3O2S/c1-19(2,3)27-18(26)23-15-6-10-25(11-7-15)12-17-24-16(13-28-17)14-4-8-20(21,22)9-5-14/h13-15H,4-12H2,1-3H3,(H,23,26)
InChIKeyOBTURNSRMDRQTQ-UHFFFAOYSA-N
XLogP4.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate (CID 100638143) is tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2nc(C3CCC(F)(F)CC3)cs2)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is OBTURNSRMDRQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O2S/c1-19(2,3)27-18(26)23-15-6-10-25(11-7-15)12-17-24-16(13-28-17)14-4-8-20(21,22)9-5-14/h13-15H,4-12H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 415.55 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(4,4-difluorocyclohexyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 100638143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).