3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C17H16F3N5O2S2 — CID 86665619

IUPAC3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2sc(N)nc2C(F)(F)F)cs1
InChIInChI=1S/C17H16F3N5O2S2/c1-7(2)27-11-4-3-8(14(21)26)5-9(11)23-16-24-10(6-28-16)12-13(17(18,19)20)25-15(22)29-12/h3-7H,1-2H3,(H2,21,26)(H2,22,25)(H,23,24)
InChIKeyNQAIVCOXSDCNKA-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.50
Rot. Bonds6

About 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 86665619) has the molecular formula C17H16F3N5O2S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID86665619
Molecular FormulaC17H16F3N5O2S2
Molecular Weight443.48 g/mol
Exact Mass443.07
IUPAC Name3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2sc(N)nc2C(F)(F)F)cs1
InChIInChI=1S/C17H16F3N5O2S2/c1-7(2)27-11-4-3-8(14(21)26)5-9(11)23-16-24-10(6-28-16)12-13(17(18,19)20)25-15(22)29-12/h3-7H,1-2H3,(H2,21,26)(H2,22,25)(H,23,24)
InChIKeyNQAIVCOXSDCNKA-UHFFFAOYSA-N
XLogP4.50
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 86665619) is 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2sc(N)nc2C(F)(F)F)cs1.
What is the InChIKey of 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The InChIKey is NQAIVCOXSDCNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S2/c1-7(2)27-11-4-3-8(14(21)26)5-9(11)23-16-24-10(6-28-16)12-13(17(18,19)20)25-15(22)29-12/h3-7H,1-2H3,(H2,21,26)(H2,22,25)(H,23,24).
What are the key properties of 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 443.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 86665619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).