4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide

C20H19F3N4OS — CID 23654256

IUPAC4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C20H19F3N4OS/c21-20(22,23)15-7-1-12(2-8-15)9-16(24)10-26-19-27-11-17(29-19)13-3-5-14(6-4-13)18(25)28/h1-8,11,16H,9-10,24H2,(H2,25,28)(H,26,27)/t16-/m0/s1
InChIKeyBHMIRPVVPZIEGW-INIZCTEOSA-N
MW420.46 g/mol
LogP3.91
Rot. Bonds7

About 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide

4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide (PubChem CID 23654256) has the molecular formula C20H19F3N4OS and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide
PubChem CID23654256
Molecular FormulaC20H19F3N4OS
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)cc1
InChIInChI=1S/C20H19F3N4OS/c21-20(22,23)15-7-1-12(2-8-15)9-16(24)10-26-19-27-11-17(29-19)13-3-5-14(6-4-13)18(25)28/h1-8,11,16H,9-10,24H2,(H2,25,28)(H,26,27)/t16-/m0/s1
InChIKeyBHMIRPVVPZIEGW-INIZCTEOSA-N
XLogP3.91
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide?
The IUPAC name of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide (CID 23654256) is 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide.
What is the SMILES notation for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide?
The canonical SMILES for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide is NC(=O)c1ccc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)cc1.
What is the InChIKey of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide?
The InChIKey is BHMIRPVVPZIEGW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F3N4OS/c21-20(22,23)15-7-1-12(2-8-15)9-16(24)10-26-19-27-11-17(29-19)13-3-5-14(6-4-13)18(25)28/h1-8,11,16H,9-10,24H2,(H2,25,28)(H,26,27)/t16-/m0/s1.
What are the key properties of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide?
4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide has a molecular weight of 420.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 23654256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).