4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one

C15H17ClN2O2S — CID 155536521

IUPAC4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCSc1nc2cc(Cl)ccc2o1)N1CCCC1
InChIInChI=1S/C15H17ClN2O2S/c16-11-5-6-13-12(10-11)17-15(20-13)21-9-3-4-14(19)18-7-1-2-8-18/h5-6,10H,1-4,7-9H2
InChIKeyKBYRLXUIPQBUDP-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.98
Rot. Bonds5

About 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one

4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 155536521) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID155536521
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCSc1nc2cc(Cl)ccc2o1)N1CCCC1
InChIInChI=1S/C15H17ClN2O2S/c16-11-5-6-13-12(10-11)17-15(20-13)21-9-3-4-14(19)18-7-1-2-8-18/h5-6,10H,1-4,7-9H2
InChIKeyKBYRLXUIPQBUDP-UHFFFAOYSA-N
XLogP3.98
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
CID 155545584
2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole
CID 155519913
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 51140007
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N,N-diethylpropanamide
CID 155522538
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2346559
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112779921
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 23854033
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2110304
5-chloro-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,3-benzoxazole chloride
CID 26930
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4600571
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (CID 155536521) is 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is O=C(CCCSc1nc2cc(Cl)ccc2o1)N1CCCC1.
What is the InChIKey of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is KBYRLXUIPQBUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c16-11-5-6-13-12(10-11)17-15(20-13)21-9-3-4-14(19)18-7-1-2-8-18/h5-6,10H,1-4,7-9H2.
What are the key properties of 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 324.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 155536521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).