N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

C21H19N3O3S2 — CID 90577174

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C21H19N3O3S2/c1-15(25)23-16-7-6-8-17(13-16)27-12-5-4-11-22-20(26)14-28-21-24-18-9-2-3-10-19(18)29-21/h2-3,6-10,13H,11-12,14H2,1H3,(H,22,26)(H,23,25)
InChIKeyHENAWGVMPYTCNV-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.55
Rot. Bonds7

About N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide (PubChem CID 90577174) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
PubChem CID90577174
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C21H19N3O3S2/c1-15(25)23-16-7-6-8-17(13-16)27-12-5-4-11-22-20(26)14-28-21-24-18-9-2-3-10-19(18)29-21/h2-3,6-10,13H,11-12,14H2,1H3,(H,22,26)(H,23,25)
InChIKeyHENAWGVMPYTCNV-UHFFFAOYSA-N
XLogP3.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-chlorophenyl)prop-2-ynyl]acetamide
CID 90548578
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550492
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide (CID 90577174) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide is CC(=O)Nc1cccc(OCC#CCNC(=O)CSc2nc3ccccc3s2)c1.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
The InChIKey is HENAWGVMPYTCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-15(25)23-16-7-6-8-17(13-16)27-12-5-4-11-22-20(26)14-28-21-24-18-9-2-3-10-19(18)29-21/h2-3,6-10,13H,11-12,14H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 90577174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).