N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide

C24H26N4O3S — CID 139386747

IUPACN-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide
SMILESCC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H26N4O3S/c1-17(29)25-15-9-8-14-20(26-22(30)19-12-6-3-7-13-19)23(31)28-24-27-21(16-32-24)18-10-4-2-5-11-18/h2-7,10-13,16,20H,8-9,14-15H2,1H3,(H,25,29)(H,26,30)(H,27,28,31)/t20-/m0/s1
InChIKeyJMWXHUQNAHWMSJ-FQEVSTJZSA-N
MW450.56 g/mol
LogP3.85
Rot. Bonds10

About N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide

N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide (PubChem CID 139386747) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide
PubChem CID139386747
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide
SMILESCC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C24H26N4O3S/c1-17(29)25-15-9-8-14-20(26-22(30)19-12-6-3-7-13-19)23(31)28-24-27-21(16-32-24)18-10-4-2-5-11-18/h2-7,10-13,16,20H,8-9,14-15H2,1H3,(H,25,29)(H,26,30)(H,27,28,31)/t20-/m0/s1
InChIKeyJMWXHUQNAHWMSJ-FQEVSTJZSA-N
XLogP3.85
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
The IUPAC name of N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide (CID 139386747) is N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide is CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
The InChIKey is JMWXHUQNAHWMSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-17(29)25-15-9-8-14-20(26-22(30)19-12-6-3-7-13-19)23(31)28-24-27-21(16-32-24)18-10-4-2-5-11-18/h2-7,10-13,16,20H,8-9,14-15H2,1H3,(H,25,29)(H,26,30)(H,27,28,31)/t20-/m0/s1.
What are the key properties of N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide has a molecular weight of 450.56 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-acetamido-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide is sourced from PubChem (CID 139386747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).