4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide

C22H22N4O2S2 — CID 71907117

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide
SMILESCC(Cc1nc(-c2ccccc2)no1)NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C22H22N4O2S2/c1-15(14-20-25-21(26-28-20)16-8-3-2-4-9-16)23-19(27)12-7-13-29-22-24-17-10-5-6-11-18(17)30-22/h2-6,8-11,15H,7,12-14H2,1H3,(H,23,27)
InChIKeyBAHMWNMOKJZLSA-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.97
Rot. Bonds9

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide (PubChem CID 71907117) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide
PubChem CID71907117
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide
SMILESCC(Cc1nc(-c2ccccc2)no1)NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C22H22N4O2S2/c1-15(14-20-25-21(26-28-20)16-8-3-2-4-9-16)23-19(27)12-7-13-29-22-24-17-10-5-6-11-18(17)30-22/h2-6,8-11,15H,7,12-14H2,1H3,(H,23,27)
InChIKeyBAHMWNMOKJZLSA-UHFFFAOYSA-N
XLogP4.97
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
2-(2-phenylethylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]acetamide
CID 71907115
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
N-benzhydryl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192496
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide (CID 71907117) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide is CC(Cc1nc(-c2ccccc2)no1)NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide?
The InChIKey is BAHMWNMOKJZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15(14-20-25-21(26-28-20)16-8-3-2-4-9-16)23-19(27)12-7-13-29-22-24-17-10-5-6-11-18(17)30-22/h2-6,8-11,15H,7,12-14H2,1H3,(H,23,27).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide has a molecular weight of 438.58 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]butanamide is sourced from PubChem (CID 71907117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).