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

C22H21F3N4O4S — CID 88873914

IUPAC6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESCOCOc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H21F3N4O4S/c1-31-11-32-19-18(13-4-7-16-17(9-13)33-21(30)28-16)34-20(29-19)27-10-15(26)8-12-2-5-14(6-3-12)22(23,24)25/h2-7,9,15H,8,10-11,26H2,1H3,(H,27,29)(H,28,30)/t15-/m0/s1
InChIKeyLVCOCPKHGIXCEE-HNNXBMFYSA-N
MW494.50 g/mol
LogP4.23
Rot. Bonds9

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

6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 88873914) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID88873914
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESCOCOc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C22H21F3N4O4S/c1-31-11-32-19-18(13-4-7-16-17(9-13)33-21(30)28-16)34-20(29-19)27-10-15(26)8-12-2-5-14(6-3-12)22(23,24)25/h2-7,9,15H,8,10-11,26H2,1H3,(H,27,29)(H,28,30)/t15-/m0/s1
InChIKeyLVCOCPKHGIXCEE-HNNXBMFYSA-N
XLogP4.23
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 88873914) is 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is COCOc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LVCOCPKHGIXCEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-31-11-32-19-18(13-4-7-16-17(9-13)33-21(30)28-16)34-20(29-19)27-10-15(26)8-12-2-5-14(6-3-12)22(23,24)25/h2-7,9,15H,8,10-11,26H2,1H3,(H,27,29)(H,28,30)/t15-/m0/s1.
What are the key properties of 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one?
6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 494.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-4-(methoxymethoxy)-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 88873914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).