1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid

C18H22F3N5O4S — CID 146107273

IUPAC1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCNc1nc(CNC(=O)Nc2ccc(C3CNCCO3)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-17-16-21-13(10-24-16)8-19-15(22)20-12-4-2-11(3-5-12)14-9-18-6-7-23-14;3-2(4,5)1(6)7/h2-5,10,14,18H,6-9H2,1H3,(H,17,21)(H2,19,20,22);(H,6,7)
InChIKeyLVNOMBFXSCNHEJ-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.80
Rot. Bonds5

About 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid

1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 146107273) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID146107273
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCNc1nc(CNC(=O)Nc2ccc(C3CNCCO3)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-17-16-21-13(10-24-16)8-19-15(22)20-12-4-2-11(3-5-12)14-9-18-6-7-23-14;3-2(4,5)1(6)7/h2-5,10,14,18H,6-9H2,1H3,(H,17,21)(H2,19,20,22);(H,6,7)
InChIKeyLVNOMBFXSCNHEJ-UHFFFAOYSA-N
XLogP2.80
TPSA124.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid (CID 146107273) is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid is CNc1nc(CNC(=O)Nc2ccc(C3CNCCO3)cc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is LVNOMBFXSCNHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.C2HF3O2/c1-17-16-21-13(10-24-16)8-19-15(22)20-12-4-2-11(3-5-12)14-9-18-6-7-23-14;3-2(4,5)1(6)7/h2-5,10,14,18H,6-9H2,1H3,(H,17,21)(H2,19,20,22);(H,6,7).
What are the key properties of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid?
1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 461.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(4-morpholin-2-ylphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).