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

C14H17ClN2O2S — CID 155522538

IUPAC3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C14H17ClN2O2S/c1-3-17(4-2)13(18)7-8-20-14-16-11-9-10(15)5-6-12(11)19-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBBLCNVAHFDPSSX-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.83
Rot. Bonds6

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

3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide (PubChem CID 155522538) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
PubChem CID155522538
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C14H17ClN2O2S/c1-3-17(4-2)13(18)7-8-20-14-16-11-9-10(15)5-6-12(11)19-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBBLCNVAHFDPSSX-UHFFFAOYSA-N
XLogP3.83
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 155536521
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4600571
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 55312472
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 95306094
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride
CID 26930
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 23854750
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 3971935
3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 9076180
N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
CID 55318304

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide (CID 155522538) is 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide is CCN(CC)C(=O)CCSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
The InChIKey is BBLCNVAHFDPSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-3-17(4-2)13(18)7-8-20-14-16-11-9-10(15)5-6-12(11)19-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide?
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide has a molecular weight of 312.82 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide is sourced from PubChem (CID 155522538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).