tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate

C18H26BrF3N4O4S — CID 140570139

IUPACtert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)Oc1ncc(Br)s1)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H26BrF3N4O4S/c1-17(2,3)30-15(28)25-12(8-23-14(27)29-16-24-9-13(19)31-16)10-26-6-4-11(5-7-26)18(20,21)22/h9,11-12H,4-8,10H2,1-3H3,(H,23,27)(H,25,28)/t12-/m0/s1
InChIKeyLBRRDLMDDYFDRN-LBPRGKRZSA-N
MW531.40 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 140570139) has the molecular formula C18H26BrF3N4O4S and a molecular weight of 531.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
PubChem CID140570139
Molecular FormulaC18H26BrF3N4O4S
Molecular Weight531.40 g/mol
Exact Mass530.08
IUPAC Nametert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)Oc1ncc(Br)s1)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H26BrF3N4O4S/c1-17(2,3)30-15(28)25-12(8-23-14(27)29-16-24-9-13(19)31-16)10-26-6-4-11(5-7-26)18(20,21)22/h9,11-12H,4-8,10H2,1-3H3,(H,23,27)(H,25,28)/t12-/m0/s1
InChIKeyLBRRDLMDDYFDRN-LBPRGKRZSA-N
XLogP4.16
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate (CID 140570139) is tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CNC(=O)Oc1ncc(Br)s1)CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate?
The InChIKey is LBRRDLMDDYFDRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26BrF3N4O4S/c1-17(2,3)30-15(28)25-12(8-23-14(27)29-16-24-9-13(19)31-16)10-26-6-4-11(5-7-26)18(20,21)22/h9,11-12H,4-8,10H2,1-3H3,(H,23,27)(H,25,28)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 531.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5-bromo-1,3-thiazol-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 140570139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).