N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide

C24H25N3OS3 — CID 167021997

IUPACN-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCSCCCCC#Cc1ccc(SNc2cccc(-c3csc(NC(C)=O)n3)c2)cc1
InChIInChI=1S/C24H25N3OS3/c1-18(28)25-24-26-23(17-30-24)20-9-7-10-21(16-20)27-31-22-13-11-19(12-14-22)8-5-3-4-6-15-29-2/h7,9-14,16-17,27H,3-4,6,15H2,1-2H3,(H,25,26,28)
InChIKeyPCQIXFCHLKDABV-UHFFFAOYSA-N
MW467.69 g/mol
LogP6.77
Rot. Bonds9

About N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide

N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 167021997) has the molecular formula C24H25N3OS3 and a molecular weight of 467.69 g/mol. Its IUPAC name is N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID167021997
Molecular FormulaC24H25N3OS3
Molecular Weight467.69 g/mol
Exact Mass467.12
IUPAC NameN-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCSCCCCC#Cc1ccc(SNc2cccc(-c3csc(NC(C)=O)n3)c2)cc1
InChIInChI=1S/C24H25N3OS3/c1-18(28)25-24-26-23(17-30-24)20-9-7-10-21(16-20)27-31-22-13-11-19(12-14-22)8-5-3-4-6-15-29-2/h7,9-14,16-17,27H,3-4,6,15H2,1-2H3,(H,25,26,28)
InChIKeyPCQIXFCHLKDABV-UHFFFAOYSA-N
XLogP6.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 168950436
N-[4-[3-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]carbamoyl iodide
CID 126543480
6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 168950451
N-[4-[3-(thiophen-2-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]acetamide
CID 155557473
N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-(1H-imidazol-5-yl)-2-iminopropanamide
CID 176686975
2-(3-acetamidophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 18899012
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 168950480
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 24568857
2-bromo-N-[4-(4-but-1-ynylphenyl)-1,3-thiazol-2-yl]acetamide
CID 89120047

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide (CID 167021997) is N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide is CSCCCCC#Cc1ccc(SNc2cccc(-c3csc(NC(C)=O)n3)c2)cc1.
What is the InChIKey of N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is PCQIXFCHLKDABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS3/c1-18(28)25-24-26-23(17-30-24)20-9-7-10-21(16-20)27-31-22-13-11-19(12-14-22)8-5-3-4-6-15-29-2/h7,9-14,16-17,27H,3-4,6,15H2,1-2H3,(H,25,26,28).
What are the key properties of N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 467.69 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[4-(6-methylsulfanylhex-1-ynyl)phenyl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 167021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).