4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide

C16H22N2OS2 — CID 2109065

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
SMILESCCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H22N2OS2/c1-4-16(2,3)18-14(19)10-7-11-20-15-17-12-8-5-6-9-13(12)21-15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,19)
InChIKeyWZMDGWQCOANOEW-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.47
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide (PubChem CID 2109065) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
PubChem CID2109065
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
SMILESCCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C16H22N2OS2/c1-4-16(2,3)18-14(19)10-7-11-20-15-17-12-8-5-6-9-13(12)21-15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,19)
InChIKeyWZMDGWQCOANOEW-UHFFFAOYSA-N
XLogP4.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16551046
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide (CID 2109065) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide is CCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide?
The InChIKey is WZMDGWQCOANOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-4-16(2,3)18-14(19)10-7-11-20-15-17-12-8-5-6-9-13(12)21-15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide has a molecular weight of 322.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide is sourced from PubChem (CID 2109065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).