2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide

C12H13ClN2O2S — CID 17422877

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H13ClN2O2S/c1-2-5-14-11(16)7-18-12-15-9-6-8(13)3-4-10(9)17-12/h3-4,6H,2,5,7H2,1H3,(H,14,16)
InChIKeyOFECEMGCUAPMJW-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.10
Rot. Bonds5

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide (PubChem CID 17422877) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
PubChem CID17422877
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C12H13ClN2O2S/c1-2-5-14-11(16)7-18-12-15-9-6-8(13)3-4-10(9)17-12/h3-4,6H,2,5,7H2,1H3,(H,14,16)
InChIKeyOFECEMGCUAPMJW-UHFFFAOYSA-N
XLogP3.10
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2388695
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2110304
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4600571
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 23854750
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7963590
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide (CID 17422877) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide?
The InChIKey is OFECEMGCUAPMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-2-5-14-11(16)7-18-12-15-9-6-8(13)3-4-10(9)17-12/h3-4,6H,2,5,7H2,1H3,(H,14,16).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide has a molecular weight of 284.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 17422877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).