2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

C21H23ClN4O2S — CID 3906746

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23ClN4O2S/c1-2-25-10-12-26(13-11-25)20-15(22)6-5-8-17(20)23-19(27)14-29-21-24-16-7-3-4-9-18(16)28-21/h3-9H,2,10-14H2,1H3,(H,23,27)
InChIKeyNXTBDEKZDKHEML-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.35
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3906746) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
PubChem CID3906746
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23ClN4O2S/c1-2-25-10-12-26(13-11-25)20-15(22)6-5-8-17(20)23-19(27)14-29-21-24-16-7-3-4-9-18(16)28-21/h3-9H,2,10-14H2,1H3,(H,23,27)
InChIKeyNXTBDEKZDKHEML-UHFFFAOYSA-N
XLogP4.35
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4665581
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 4233206
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4215185
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4254373
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]butanamide
CID 952456
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
N-(3-chloro-2-morpholin-4-ylphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 41269093
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 50954788
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-naphthalen-1-yloxyacetamide
CID 2963756

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 3906746) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2c(Cl)cccc2NC(=O)CSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is NXTBDEKZDKHEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-2-25-10-12-26(13-11-25)20-15(22)6-5-8-17(20)23-19(27)14-29-21-24-16-7-3-4-9-18(16)28-21/h3-9H,2,10-14H2,1H3,(H,23,27).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 430.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3906746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).