N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

C21H18ClN3O2S2 — CID 112779904

IUPACN-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CSc3nc4cc(Cl)ccc4o3)cs2)cc1
InChIInChI=1S/C21H18ClN3O2S2/c1-3-14-4-7-17(8-5-14)25(13(2)26)20-23-16(11-28-20)12-29-21-24-18-10-15(22)6-9-19(18)27-21/h4-11H,3,12H2,1-2H3
InChIKeyAUYQLMMBTCSSQG-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.48
Rot. Bonds6

About N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide

N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 112779904) has the molecular formula C21H18ClN3O2S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
PubChem CID112779904
Molecular FormulaC21H18ClN3O2S2
Molecular Weight443.98 g/mol
Exact Mass443.05
IUPAC NameN-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(N(C(C)=O)c2nc(CSc3nc4cc(Cl)ccc4o3)cs2)cc1
InChIInChI=1S/C21H18ClN3O2S2/c1-3-14-4-7-17(8-5-14)25(13(2)26)20-23-16(11-28-20)12-29-21-24-18-10-15(22)6-9-19(18)27-21/h4-11H,3,12H2,1-2H3
InChIKeyAUYQLMMBTCSSQG-UHFFFAOYSA-N
XLogP6.48
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4825395
N-[4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 46815804
N-[4-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 16527843
N-(4-ethylphenyl)-N-[4-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 34252090
N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 38540845
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981
N-[4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 9272803
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(3-chlorophenoxy)propanoate
CID 46793716
N-[4-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 78831128
N-(5-chloro-1,3-benzoxazol-2-yl)-N-(4-ethylphenyl)-2-methoxyacetamide
CID 142752219
5-chloro-2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 55318268
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
CID 155522538

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide (CID 112779904) is N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(N(C(C)=O)c2nc(CSc3nc4cc(Cl)ccc4o3)cs2)cc1.
What is the InChIKey of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is AUYQLMMBTCSSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S2/c1-3-14-4-7-17(8-5-14)25(13(2)26)20-23-16(11-28-20)12-29-21-24-18-10-15(22)6-9-19(18)27-21/h4-11H,3,12H2,1-2H3.
What are the key properties of N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide?
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 443.98 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 112779904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).