2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid

C21H19F3N6O4S — CID 66716881

IUPAC2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid
SMILESCOc1cc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)ccc1OCCNC(=O)O
InChIInChI=1S/C21H19F3N6O4S/c1-10-16(12-7-13(21(22,23)24)17(25)27-9-12)30-19(28-10)35-18(29-30)11-3-4-14(15(8-11)33-2)34-6-5-26-20(31)32/h3-4,7-9,26H,5-6H2,1-2H3,(H2,25,27)(H,31,32)
InChIKeyYJUVRWQGFGJRDP-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid

2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid (PubChem CID 66716881) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid
PubChem CID66716881
Molecular FormulaC21H19F3N6O4S
Molecular Weight508.48 g/mol
Exact Mass508.11
IUPAC Name2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid
SMILESCOc1cc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)ccc1OCCNC(=O)O
InChIInChI=1S/C21H19F3N6O4S/c1-10-16(12-7-13(21(22,23)24)17(25)27-9-12)30-19(28-10)35-18(29-30)11-3-4-14(15(8-11)33-2)34-6-5-26-20(31)32/h3-4,7-9,26H,5-6H2,1-2H3,(H2,25,27)(H,31,32)
InChIKeyYJUVRWQGFGJRDP-UHFFFAOYSA-N
XLogP4.08
TPSA136.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid?
The IUPAC name of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid (CID 66716881) is 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid is COc1cc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)ccc1OCCNC(=O)O.
What is the InChIKey of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid?
The InChIKey is YJUVRWQGFGJRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O4S/c1-10-16(12-7-13(21(22,23)24)17(25)27-9-12)30-19(28-10)35-18(29-30)11-3-4-14(15(8-11)33-2)34-6-5-26-20(31)32/h3-4,7-9,26H,5-6H2,1-2H3,(H2,25,27)(H,31,32).
What are the key properties of 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid?
2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid has a molecular weight of 508.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid is sourced from PubChem (CID 66716881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).