3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide

C16H19F3N4O2S — CID 129211771

IUPAC3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide
SMILESCC(N)c1ncc(C(O)Nc2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H19F3N4O2S/c1-8(20)14-21-7-12(26-14)13(24)22-11-5-9(15(25)23(2)3)4-10(6-11)16(17,18)19/h4-8,13,22,24H,20H2,1-3H3
InChIKeySKQIYGBMQXUQAU-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.99
Rot. Bonds5

About 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide

3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide (PubChem CID 129211771) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide
PubChem CID129211771
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide
SMILESCC(N)c1ncc(C(O)Nc2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H19F3N4O2S/c1-8(20)14-21-7-12(26-14)13(24)22-11-5-9(15(25)23(2)3)4-10(6-11)16(17,18)19/h4-8,13,22,24H,20H2,1-3H3
InChIKeySKQIYGBMQXUQAU-UHFFFAOYSA-N
XLogP2.99
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide (CID 129211771) is 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide is CC(N)c1ncc(C(O)Nc2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide?
The InChIKey is SKQIYGBMQXUQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-8(20)14-21-7-12(26-14)13(24)22-11-5-9(15(25)23(2)3)4-10(6-11)16(17,18)19/h4-8,13,22,24H,20H2,1-3H3.
What are the key properties of 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide?
3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide has a molecular weight of 388.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1-aminoethyl)-1,3-thiazol-5-yl]-hydroxymethyl]amino]-N,N-dimethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 129211771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).