6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

C20H19F3N4O3S — CID 67966314

IUPAC6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@H](CNC1=NCC(c2ccc3[nH]c(=O)oc3c2)S1)Cc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)13-3-1-10(6-15(13)28)5-12(24)8-25-18-26-9-17(31-18)11-2-4-14-16(7-11)30-19(29)27-14/h1-4,6-7,12,17,28H,5,8-9,24H2,(H,25,26)(H,27,29)/t12-,17?/m0/s1
InChIKeyXNUWVUBYETYPIA-WHUIICBVSA-N
MW452.46 g/mol
LogP3.15
Rot. Bonds5

About 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one

6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 67966314) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID67966314
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESN[C@H](CNC1=NCC(c2ccc3[nH]c(=O)oc3c2)S1)Cc1ccc(C(F)(F)F)c(O)c1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)13-3-1-10(6-15(13)28)5-12(24)8-25-18-26-9-17(31-18)11-2-4-14-16(7-11)30-19(29)27-14/h1-4,6-7,12,17,28H,5,8-9,24H2,(H,25,26)(H,27,29)/t12-,17?/m0/s1
InChIKeyXNUWVUBYETYPIA-WHUIICBVSA-N
XLogP3.15
TPSA116.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 67966314) is 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is N[C@H](CNC1=NCC(c2ccc3[nH]c(=O)oc3c2)S1)Cc1ccc(C(F)(F)F)c(O)c1.
What is the InChIKey of 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XNUWVUBYETYPIA-WHUIICBVSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)13-3-1-10(6-15(13)28)5-12(24)8-25-18-26-9-17(31-18)11-2-4-14-16(7-11)30-19(29)27-14/h1-4,6-7,12,17,28H,5,8-9,24H2,(H,25,26)(H,27,29)/t12-,17?/m0/s1.
What are the key properties of 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 452.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-2-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]propyl]amino]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 67966314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).