3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide

C17H21N3OS — CID 75380790

IUPAC3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide
SMILESNC(=O)c1cccc(CCNCc2cnc(C3CCC3)s2)c1
InChIInChI=1S/C17H21N3OS/c18-16(21)14-6-1-3-12(9-14)7-8-19-10-15-11-20-17(22-15)13-4-2-5-13/h1,3,6,9,11,13,19H,2,4-5,7-8,10H2,(H2,18,21)
InChIKeyPCXCEZPMFLAPGP-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.84
Rot. Bonds7

About 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide

3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide (PubChem CID 75380790) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide
PubChem CID75380790
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide
SMILESNC(=O)c1cccc(CCNCc2cnc(C3CCC3)s2)c1
InChIInChI=1S/C17H21N3OS/c18-16(21)14-6-1-3-12(9-14)7-8-19-10-15-11-20-17(22-15)13-4-2-5-13/h1,3,6,9,11,13,19H,2,4-5,7-8,10H2,(H2,18,21)
InChIKeyPCXCEZPMFLAPGP-UHFFFAOYSA-N
XLogP2.84
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide?
The IUPAC name of 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide (CID 75380790) is 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide.
What is the SMILES notation for 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide?
The canonical SMILES for 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide is NC(=O)c1cccc(CCNCc2cnc(C3CCC3)s2)c1.
What is the InChIKey of 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide?
The InChIKey is PCXCEZPMFLAPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-16(21)14-6-1-3-12(9-14)7-8-19-10-15-11-20-17(22-15)13-4-2-5-13/h1,3,6,9,11,13,19H,2,4-5,7-8,10H2,(H2,18,21).
What are the key properties of 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide?
3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide has a molecular weight of 315.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]ethyl]benzamide is sourced from PubChem (CID 75380790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).