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

C21H19F3N4O3S — CID 76571265

IUPAC6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESNC(CNc1nc(CO)c(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O3S/c22-21(23,24)13-4-1-11(2-5-13)7-14(25)9-26-19-27-16(10-29)18(32-19)12-3-6-15-17(8-12)31-20(30)28-15/h1-6,8,14,29H,7,9-10,25H2,(H,26,27)(H,28,30)
InChIKeyCWZUBFXFDGRKNY-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.74
Rot. Bonds7

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

6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 76571265) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID76571265
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESNC(CNc1nc(CO)c(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O3S/c22-21(23,24)13-4-1-11(2-5-13)7-14(25)9-26-19-27-16(10-29)18(32-19)12-3-6-15-17(8-12)31-20(30)28-15/h1-6,8,14,29H,7,9-10,25H2,(H,26,27)(H,28,30)
InChIKeyCWZUBFXFDGRKNY-UHFFFAOYSA-N
XLogP3.74
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 76571265) is 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is NC(CNc1nc(CO)c(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CWZUBFXFDGRKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c22-21(23,24)13-4-1-11(2-5-13)7-14(25)9-26-19-27-16(10-29)18(32-19)12-3-6-15-17(8-12)31-20(30)28-15/h1-6,8,14,29H,7,9-10,25H2,(H,26,27)(H,28,30).
What are the key properties of 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 464.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 76571265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).