N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide

C15H19N3O2S — CID 2886093

IUPACN-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C15H19N3O2S/c1-20-14-10-12(21-2)4-5-13(14)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19)
InChIKeyKCWBFCMDMMZFDT-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.43
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide

N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 2886093) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide
PubChem CID2886093
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide
SMILESCOc1cc(SC)ccc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C15H19N3O2S/c1-20-14-10-12(21-2)4-5-13(14)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19)
InChIKeyKCWBFCMDMMZFDT-UHFFFAOYSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide (CID 2886093) is N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide is COc1cc(SC)ccc1C(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is KCWBFCMDMMZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-20-14-10-12(21-2)4-5-13(14)15(19)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,17,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide?
N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 305.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 2886093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).