N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C24H25F3N5O5S- — CID 154341904

About N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 154341904) has the molecular formula C24H25F3N5O5S- and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
• PubChem CID: 154341904
• Molecular Formula: C24H25F3N5O5S-
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[O-])c1nnc(-c2ccc(N)c(O)c2)s1
• InChI: InChI=1S/C24H26F3N5O5S/c1-23(2,3)37-22(36)32(20-31-30-19(38-20)14-6-9-17(28)18(33)11-14)12-16(29-21(34)35)10-13-4-7-15(8-5-13)24(25,26)27/h4-9,11,16,29,33H,10,12,28H2,1-3H3,(H,34,35)/p-1/t16-/m0/s1
• InChIKey: GYVDCEIKNCFPKJ-INIZCTEOSA-M
• XLogP: 3.80
• TPSA: 153.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?

The IUPAC name of N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 154341904) is N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

What is the SMILES notation for N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?

The canonical SMILES for N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N(C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[O-])c1nnc(-c2ccc(N)c(O)c2)s1.

What is the InChIKey of N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?

The InChIKey is GYVDCEIKNCFPKJ-INIZCTEOSA-M. The full InChI is InChI=1S/C24H26F3N5O5S/c1-23(2,3)37-22(36)32(20-31-30-19(38-20)14-6-9-17(28)18(33)11-14)12-16(29-21(34)35)10-13-4-7-15(8-5-13)24(25,26)27/h4-9,11,16,29,33H,10,12,28H2,1-3H3,(H,34,35)/p-1/t16-/m0/s1.

What are the key properties of N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?

N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 552.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[5-(4-amino-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 154341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).