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

C22H24N4O2S — CID 139370687

IUPACN-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H24N4O2S/c23-14-8-7-13-18(24-20(27)17-11-5-2-6-12-17)21(28)26-22-25-19(15-29-22)16-9-3-1-4-10-16/h1-6,9-12,15,18H,7-8,13-14,23H2,(H,24,27)(H,25,26,28)/t18-/m0/s1
InChIKeyJOFWZADEYQBHFH-SFHVURJKSA-N
MW408.53 g/mol
LogP3.68
Rot. Bonds9

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

N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide (PubChem CID 139370687) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide
PubChem CID139370687
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H24N4O2S/c23-14-8-7-13-18(24-20(27)17-11-5-2-6-12-17)21(28)26-22-25-19(15-29-22)16-9-3-1-4-10-16/h1-6,9-12,15,18H,7-8,13-14,23H2,(H,24,27)(H,25,26,28)/t18-/m0/s1
InChIKeyJOFWZADEYQBHFH-SFHVURJKSA-N
XLogP3.68
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.68
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-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
The IUPAC name of N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide (CID 139370687) is N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide is NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
The InChIKey is JOFWZADEYQBHFH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O2S/c23-14-8-7-13-18(24-20(27)17-11-5-2-6-12-17)21(28)26-22-25-19(15-29-22)16-9-3-1-4-10-16/h1-6,9-12,15,18H,7-8,13-14,23H2,(H,24,27)(H,25,26,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide?
N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide has a molecular weight of 408.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]benzamide is sourced from PubChem (CID 139370687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).