tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate

C15H19BrF3N5O2S — CID 86658876

IUPACtert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNc1ncc(Br)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3N5O2S/c1-14(2,3)26-13(25)23-9(4-20-12-21-5-11(16)27-12)6-24-7-10(22-8-24)15(17,18)19/h5,7-9H,4,6H2,1-3H3,(H,20,21)(H,23,25)/t9-/m1/s1
InChIKeyLNPOBICGIJNOIC-SECBINFHSA-N
MW470.32 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate (PubChem CID 86658876) has the molecular formula C15H19BrF3N5O2S and a molecular weight of 470.32 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
PubChem CID86658876
Molecular FormulaC15H19BrF3N5O2S
Molecular Weight470.32 g/mol
Exact Mass469.04
IUPAC Nametert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CNc1ncc(Br)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3N5O2S/c1-14(2,3)26-13(25)23-9(4-20-12-21-5-11(16)27-12)6-24-7-10(22-8-24)15(17,18)19/h5,7-9H,4,6H2,1-3H3,(H,20,21)(H,23,25)/t9-/m1/s1
InChIKeyLNPOBICGIJNOIC-SECBINFHSA-N
XLogP4.13
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate (CID 86658876) is tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CNc1ncc(Br)s1)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
The InChIKey is LNPOBICGIJNOIC-SECBINFHSA-N. The full InChI is InChI=1S/C15H19BrF3N5O2S/c1-14(2,3)26-13(25)23-9(4-20-12-21-5-11(16)27-12)6-24-7-10(22-8-24)15(17,18)19/h5,7-9H,4,6H2,1-3H3,(H,20,21)(H,23,25)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate has a molecular weight of 470.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(5-bromo-1,3-thiazol-2-yl)amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 86658876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).