tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate

C16H25F2N3O2S — CID 174276323

IUPACtert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(NCC2CCC(F)(F)CC2)s1
InChIInChI=1S/C16H25F2N3O2S/c1-15(2,3)23-14(22)21-10-12-9-20-13(24-12)19-8-11-4-6-16(17,18)7-5-11/h9,11H,4-8,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYOJKRRVWACRKLP-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate

tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 174276323) has the molecular formula C16H25F2N3O2S and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID174276323
Molecular FormulaC16H25F2N3O2S
Molecular Weight361.46 g/mol
Exact Mass361.16
IUPAC Nametert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(NCC2CCC(F)(F)CC2)s1
InChIInChI=1S/C16H25F2N3O2S/c1-15(2,3)23-14(22)21-10-12-9-20-13(24-12)19-8-11-4-6-16(17,18)7-5-11/h9,11H,4-8,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYOJKRRVWACRKLP-UHFFFAOYSA-N
XLogP4.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate (CID 174276323) is tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(NCC2CCC(F)(F)CC2)s1.
What is the InChIKey of tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is YOJKRRVWACRKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O2S/c1-15(2,3)23-14(22)21-10-12-9-20-13(24-12)19-8-11-4-6-16(17,18)7-5-11/h9,11H,4-8,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 361.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(4,4-difluorocyclohexyl)methylamino]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 174276323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).