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

C18H16N4OS2 — CID 2102629

IUPACN-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N4OS2/c23-16(22-17-19-12-6-1-2-7-13(12)20-17)10-5-11-24-18-21-14-8-3-4-9-15(14)25-18/h1-4,6-9H,5,10-11H2,(H2,19,20,22,23)
InChIKeyNSYIRXOHAGJDOB-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.68
Rot. Bonds6

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

N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide (PubChem CID 2102629) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
PubChem CID2102629
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC NameN-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N4OS2/c23-16(22-17-19-12-6-1-2-7-13(12)20-17)10-5-11-24-18-21-14-8-3-4-9-15(14)25-18/h1-4,6-9H,5,10-11H2,(H2,19,20,22,23)
InChIKeyNSYIRXOHAGJDOB-UHFFFAOYSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
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
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2161612
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
N-(1H-benzimidazol-2-yl)pent-4-enamide
CID 62867234
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide (CID 2102629) is N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide is O=C(CCCSc1nc2ccccc2s1)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The InChIKey is NSYIRXOHAGJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c23-16(22-17-19-12-6-1-2-7-13(12)20-17)10-5-11-24-18-21-14-8-3-4-9-15(14)25-18/h1-4,6-9H,5,10-11H2,(H2,19,20,22,23).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide has a molecular weight of 368.49 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 2102629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).