3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide

C20H16N4O2S — CID 169223267

IUPAC3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(N)=O)c3)cc2)cs1
InChIInChI=1S/C20H16N4O2S/c1-2-18-23-17(12-27-18)24-20(26)22-11-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19(21)25/h1,3-10,12H,11H2,(H2,21,25)(H2,22,24,26)
InChIKeyWXCLPTUHIWFWKL-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.21
Rot. Bonds5

About 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide

3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide (PubChem CID 169223267) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide
PubChem CID169223267
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(N)=O)c3)cc2)cs1
InChIInChI=1S/C20H16N4O2S/c1-2-18-23-17(12-27-18)24-20(26)22-11-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19(21)25/h1,3-10,12H,11H2,(H2,21,25)(H2,22,24,26)
InChIKeyWXCLPTUHIWFWKL-UHFFFAOYSA-N
XLogP3.21
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide?
The IUPAC name of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide (CID 169223267) is 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide?
The canonical SMILES for 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(N)=O)c3)cc2)cs1.
What is the InChIKey of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide?
The InChIKey is WXCLPTUHIWFWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-2-18-23-17(12-27-18)24-20(26)22-11-13-6-8-14(9-7-13)15-4-3-5-16(10-15)19(21)25/h1,3-10,12H,11H2,(H2,21,25)(H2,22,24,26).
What are the key properties of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide?
3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide has a molecular weight of 376.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 169223267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).