3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide

C26H33N5O3S — CID 27229194

IUPAC3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide
SMILESCCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1
InChIInChI=1S/C26H33N5O3S/c1-5-30(6-2)21-14-12-19(13-15-21)28-24(33)18-10-9-11-20(16-18)27-23(32)17-22-25(34)29-26(35-22)31(7-3)8-4/h9-16,22H,5-8,17H2,1-4H3,(H,27,32)(H,28,33)/t22-/m0/s1
InChIKeyIJZAEDQVEWDSPF-QFIPXVFZSA-N
MW495.65 g/mol
LogP4.45
Rot. Bonds10

About 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide

3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide (PubChem CID 27229194) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide
PubChem CID27229194
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide
SMILESCCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1
InChIInChI=1S/C26H33N5O3S/c1-5-30(6-2)21-14-12-19(13-15-21)28-24(33)18-10-9-11-20(16-18)27-23(32)17-22-25(34)29-26(35-22)31(7-3)8-4/h9-16,22H,5-8,17H2,1-4H3,(H,27,32)(H,28,33)/t22-/m0/s1
InChIKeyIJZAEDQVEWDSPF-QFIPXVFZSA-N
XLogP4.45
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 45354424
3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 36780117
3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 4792172
3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 24681303
2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]-N-(4-fluorophenyl)acetamide
CID 17424688
3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 26001279
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 41048262
3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 27848492
[2-(cyclopentylamino)-2-oxoethyl] 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 42981105
N-(4-ethylphenyl)-3-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46531785
N-(4-chlorophenyl)-3-[[2-[(5R)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 40972701
N-(3-acetylphenyl)-2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetamide
CID 11963472

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide?
The IUPAC name of 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide (CID 27229194) is 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide?
The canonical SMILES for 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide is CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1.
What is the InChIKey of 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide?
The InChIKey is IJZAEDQVEWDSPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-5-30(6-2)21-14-12-19(13-15-21)28-24(33)18-10-9-11-20(16-18)27-23(32)17-22-25(34)29-26(35-22)31(7-3)8-4/h9-16,22H,5-8,17H2,1-4H3,(H,27,32)(H,28,33)/t22-/m0/s1.
What are the key properties of 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide?
3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide has a molecular weight of 495.65 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[4-(diethylamino)phenyl]benzamide is sourced from PubChem (CID 27229194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).