4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide

C21H26N4O2S — CID 55672594

IUPAC4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide
SMILESCc1nc(C2(NC(=O)CCCc3nc4ccccc4s3)CCCCCC2)no1
InChIInChI=1S/C21H26N4O2S/c1-15-22-20(25-27-15)21(13-6-2-3-7-14-21)24-18(26)11-8-12-19-23-16-9-4-5-10-17(16)28-19/h4-5,9-10H,2-3,6-8,11-14H2,1H3,(H,24,26)
InChIKeyHTALEMUOSWBKQF-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.68
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide (PubChem CID 55672594) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide
PubChem CID55672594
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide
SMILESCc1nc(C2(NC(=O)CCCc3nc4ccccc4s3)CCCCCC2)no1
InChIInChI=1S/C21H26N4O2S/c1-15-22-20(25-27-15)21(13-6-2-3-7-14-21)24-18(26)11-8-12-19-23-16-9-4-5-10-17(16)28-19/h4-5,9-10H,2-3,6-8,11-14H2,1H3,(H,24,26)
InChIKeyHTALEMUOSWBKQF-UHFFFAOYSA-N
XLogP4.68
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dichlorophenyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]propanamide
CID 38937786
4-(3-fluorophenoxy)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide
CID 55972300
3-(1H-indol-3-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]propanamide
CID 71943405
3-(1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]propanamide
CID 31164348
2-(4-chlorophenyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
CID 71896477
2-(2-benzylphenoxy)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
CID 55672501
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide
CID 56583039
2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]acetamide
CID 166403701
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 60514358
2-chloro-N-[3-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 55622366
4-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 51151121
(E)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-3-naphthalen-1-ylprop-2-enamide
CID 31164473

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide (CID 55672594) is 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide is Cc1nc(C2(NC(=O)CCCc3nc4ccccc4s3)CCCCCC2)no1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide?
The InChIKey is HTALEMUOSWBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-22-20(25-27-15)21(13-6-2-3-7-14-21)24-18(26)11-8-12-19-23-16-9-4-5-10-17(16)28-19/h4-5,9-10H,2-3,6-8,11-14H2,1H3,(H,24,26).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide has a molecular weight of 398.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]butanamide is sourced from PubChem (CID 55672594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).