1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid

C21H18F3N5O3S — CID 171932606

IUPAC1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5OS.C2HF3O2/c1-12(13-5-3-2-4-6-13)21-19(25)22-14-7-8-15-16(9-14)24-18(23-15)17-10-26-11-20-17;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24)(H2,21,22,25);(H,6,7)/t12-;/m1./s1
InChIKeyPQGYXGFOYJTXPD-UTONKHPSSA-N
MW477.47 g/mol
LogP5.20
Rot. Bonds4

About 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid

1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 171932606) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID171932606
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid
SMILESC[C@@H](NC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5OS.C2HF3O2/c1-12(13-5-3-2-4-6-13)21-19(25)22-14-7-8-15-16(9-14)24-18(23-15)17-10-26-11-20-17;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24)(H2,21,22,25);(H,6,7)/t12-;/m1./s1
InChIKeyPQGYXGFOYJTXPD-UTONKHPSSA-N
XLogP5.20
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid (CID 171932606) is 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid is C[C@@H](NC(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is PQGYXGFOYJTXPD-UTONKHPSSA-N. The full InChI is InChI=1S/C19H17N5OS.C2HF3O2/c1-12(13-5-3-2-4-6-13)21-19(25)22-14-7-8-15-16(9-14)24-18(23-15)17-10-26-11-20-17;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24)(H2,21,22,25);(H,6,7)/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid?
1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 477.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).