4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide

C16H17N3O2S — CID 2998593

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2[nH]1)NCc1ccco1
InChIInChI=1S/C16H17N3O2S/c20-15(17-11-12-5-3-9-21-12)8-4-10-22-16-18-13-6-1-2-7-14(13)19-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,20)(H,18,19)
InChIKeyPHIPMYXBVFWUTI-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.34
Rot. Bonds7

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide (PubChem CID 2998593) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
PubChem CID2998593
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2[nH]1)NCc1ccco1
InChIInChI=1S/C16H17N3O2S/c20-15(17-11-12-5-3-9-21-12)8-4-10-22-16-18-13-6-1-2-7-14(13)19-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,20)(H,18,19)
InChIKeyPHIPMYXBVFWUTI-UHFFFAOYSA-N
XLogP3.34
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide (CID 2998593) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide is O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccco1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
The InChIKey is PHIPMYXBVFWUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-15(17-11-12-5-3-9-21-12)8-4-10-22-16-18-13-6-1-2-7-14(13)19-16/h1-3,5-7,9H,4,8,10-11H2,(H,17,20)(H,18,19).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide has a molecular weight of 315.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 2998593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).