methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate

C24H26F3N5O3S — CID 169081546

About methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate

methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate (PubChem CID 169081546) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate
• PubChem CID: 169081546
• Molecular Formula: C24H26F3N5O3S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.17
• IUPAC Name: methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C(Cc1ccncc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1nc(CC(F)(F)F)cs1
• InChI: InChI=1S/C24H26F3N5O3S/c1-32(23(34)35-2)20(12-16-7-9-29-10-8-16)21(33)31-19(11-15-3-5-17(28)6-4-15)22-30-18(14-36-22)13-24(25,26)27/h3-10,14,19-20H,11-13,28H2,1-2H3,(H,31,33)/t19-,20?/m0/s1
• InChIKey: SMIVWQZKUIECPJ-XJDOXCRVSA-N
• XLogP: 3.93
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate (CID 169081546) is methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate is COC(=O)N(C)C(Cc1ccncc1)C(=O)N[C@@H](Cc1ccc(N)cc1)c1nc(CC(F)(F)F)cs1.

What is the InChIKey of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate?

The InChIKey is SMIVWQZKUIECPJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-32(23(34)35-2)20(12-16-7-9-29-10-8-16)21(33)31-19(11-15-3-5-17(28)6-4-15)22-30-18(14-36-22)13-24(25,26)27/h3-10,14,19-20H,11-13,28H2,1-2H3,(H,31,33)/t19-,20?/m0/s1.

What are the key properties of methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate?

methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate has a molecular weight of 521.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(1S)-2-(4-aminophenyl)-1-[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]ethyl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 169081546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).