4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide

C16H16N4OS3 — CID 2161612

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C16H16N4OS3/c21-13(18-15-20-19-14(24-15)10-7-8-10)6-3-9-22-16-17-11-4-1-2-5-12(11)23-16/h1-2,4-5,10H,3,6-9H2,(H,18,20,21)
InChIKeyLFHCWUACHVFBAK-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.54
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 2161612) has the molecular formula C16H16N4OS3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID2161612
Molecular FormulaC16H16N4OS3
Molecular Weight376.53 g/mol
Exact Mass376.05
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C16H16N4OS3/c21-13(18-15-20-19-14(24-15)10-7-8-10)6-3-9-22-16-17-11-4-1-2-5-12(11)23-16/h1-2,4-5,10H,3,6-9H2,(H,18,20,21)
InChIKeyLFHCWUACHVFBAK-UHFFFAOYSA-N
XLogP4.54
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.54
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-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16551046
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 17426021
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
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
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45491341

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide (CID 2161612) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide is O=C(CCCSc1nc2ccccc2s1)Nc1nnc(C2CC2)s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is LFHCWUACHVFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS3/c21-13(18-15-20-19-14(24-15)10-7-8-10)6-3-9-22-16-17-11-4-1-2-5-12(11)23-16/h1-2,4-5,10H,3,6-9H2,(H,18,20,21).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 376.53 g/mol, XLogP of 4.54, 7 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-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 2161612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).