tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate

C15H22F3N3O2S — CID 168914117

IUPACtert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C15H22F3N3O2S/c1-14(2,3)23-13(22)21-10-6-4-5-9(7-10)20-12-19-8-11(24-12)15(16,17)18/h8-10H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t9-,10+/m1/s1
InChIKeyYHRREWMFOBRLKI-ZJUUUORDSA-N
MW365.42 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate (PubChem CID 168914117) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate
PubChem CID168914117
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Nametert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C15H22F3N3O2S/c1-14(2,3)23-13(22)21-10-6-4-5-9(7-10)20-12-19-8-11(24-12)15(16,17)18/h8-10H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t9-,10+/m1/s1
InChIKeyYHRREWMFOBRLKI-ZJUUUORDSA-N
XLogP4.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
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-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate (CID 168914117) is tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(C(F)(F)F)s2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is YHRREWMFOBRLKI-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-14(2,3)23-13(22)21-10-6-4-5-9(7-10)20-12-19-8-11(24-12)15(16,17)18/h8-10H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 365.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 168914117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).