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

C21H18N4O2S — CID 169223257

IUPAC3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(=O)NC)c3)cc2)cs1
InChIInChI=1S/C21H18N4O2S/c1-3-19-24-18(13-28-19)25-21(27)23-12-14-7-9-15(10-8-14)16-5-4-6-17(11-16)20(26)22-2/h1,4-11,13H,12H2,2H3,(H,22,26)(H2,23,25,27)
InChIKeyWWYGPCROEBWKAS-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.47
Rot. Bonds5

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

3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide (PubChem CID 169223257) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide
PubChem CID169223257
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(=O)NC)c3)cc2)cs1
InChIInChI=1S/C21H18N4O2S/c1-3-19-24-18(13-28-19)25-21(27)23-12-14-7-9-15(10-8-14)16-5-4-6-17(11-16)20(26)22-2/h1,4-11,13H,12H2,2H3,(H,22,26)(H2,23,25,27)
InChIKeyWWYGPCROEBWKAS-UHFFFAOYSA-N
XLogP3.47
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.47
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]-N-methylbenzamide?
The IUPAC name of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide (CID 169223257) is 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide is C#Cc1nc(NC(=O)NCc2ccc(-c3cccc(C(=O)NC)c3)cc2)cs1.
What is the InChIKey of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide?
The InChIKey is WWYGPCROEBWKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-3-19-24-18(13-28-19)25-21(27)23-12-14-7-9-15(10-8-14)16-5-4-6-17(11-16)20(26)22-2/h1,4-11,13H,12H2,2H3,(H,22,26)(H2,23,25,27).
What are the key properties of 3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide?
3-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methylbenzamide has a molecular weight of 390.47 g/mol, XLogP of 3.47, 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]-N-methylbenzamide is sourced from PubChem (CID 169223257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).