2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C28H28N4O3S2 — CID 16899552

IUPAC2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccccc1N1CCN(C(=O)Cc2csc(SCC(=O)Nc3cccc4ccccc34)n2)CC1
InChIInChI=1S/C28H28N4O3S2/c1-35-25-12-5-4-11-24(25)31-13-15-32(16-14-31)27(34)17-21-18-36-28(29-21)37-19-26(33)30-23-10-6-8-20-7-2-3-9-22(20)23/h2-12,18H,13-17,19H2,1H3,(H,30,33)
InChIKeyXIHJPKOCLNRBQN-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.93
Rot. Bonds8

About 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 16899552) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID16899552
Molecular FormulaC28H28N4O3S2
Molecular Weight532.69 g/mol
Exact Mass532.16
IUPAC Name2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccccc1N1CCN(C(=O)Cc2csc(SCC(=O)Nc3cccc4ccccc34)n2)CC1
InChIInChI=1S/C28H28N4O3S2/c1-35-25-12-5-4-11-24(25)31-13-15-32(16-14-31)27(34)17-21-18-36-28(29-21)37-19-26(33)30-23-10-6-8-20-7-2-3-9-22(20)23/h2-12,18H,13-17,19H2,1H3,(H,30,33)
InChIKeyXIHJPKOCLNRBQN-UHFFFAOYSA-N
XLogP4.93
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900268
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929
2-[[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16899553
2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900390
N-(2,5-dimethoxyphenyl)-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899630
2-[[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899402
N-(2-methylsulfanylphenyl)-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899613
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899648
N-(2,6-dimethylphenyl)-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899626
N-benzyl-2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899571
2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16899406
(E)-N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41160050

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 16899552) is 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is COc1ccccc1N1CCN(C(=O)Cc2csc(SCC(=O)Nc3cccc4ccccc34)n2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is XIHJPKOCLNRBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-35-25-12-5-4-11-24(25)31-13-15-32(16-14-31)27(34)17-21-18-36-28(29-21)37-19-26(33)30-23-10-6-8-20-7-2-3-9-22(20)23/h2-12,18H,13-17,19H2,1H3,(H,30,33).
What are the key properties of 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 532.69 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 16899552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).