N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide

C23H26N4O3S — CID 23648327

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H26N4O3S/c1-16-4-3-5-17(12-16)22(28)27-21(13-20-14-24-15-31-20)23(29)26-11-10-25-18-6-8-19(30-2)9-7-18/h3-9,12,14-15,21,25H,10-11,13H2,1-2H3,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKeyWCIOVUCILURSAQ-NRFANRHFSA-N
MW438.55 g/mol
LogP3.03
Rot. Bonds10

About N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide (PubChem CID 23648327) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide
PubChem CID23648327
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H26N4O3S/c1-16-4-3-5-17(12-16)22(28)27-21(13-20-14-24-15-31-20)23(29)26-11-10-25-18-6-8-19(30-2)9-7-18/h3-9,12,14-15,21,25H,10-11,13H2,1-2H3,(H,26,29)(H,27,28)/t21-/m0/s1
InChIKeyWCIOVUCILURSAQ-NRFANRHFSA-N
XLogP3.03
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide (CID 23648327) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2cncs2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide?
The InChIKey is WCIOVUCILURSAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-16-4-3-5-17(12-16)22(28)27-21(13-20-14-24-15-31-20)23(29)26-11-10-25-18-6-8-19(30-2)9-7-18/h3-9,12,14-15,21,25H,10-11,13H2,1-2H3,(H,26,29)(H,27,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide has a molecular weight of 438.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(1,3-thiazol-5-yl)propan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).