N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H21N3OS — CID 4786895

IUPACN-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCCCn3ccnc3)cc2C1
InChIInChI=1S/C16H21N3OS/c1-12-3-4-14-13(9-12)10-15(21-14)16(20)18-5-2-7-19-8-6-17-11-19/h6,8,10-12H,2-5,7,9H2,1H3,(H,18,20)
InChIKeyXHIAMNYHSNJXDT-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.89
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4786895) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4786895
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCCCn3ccnc3)cc2C1
InChIInChI=1S/C16H21N3OS/c1-12-3-4-14-13(9-12)10-15(21-14)16(20)18-5-2-7-19-8-6-17-11-19/h6,8,10-12H,2-5,7,9H2,1H3,(H,18,20)
InChIKeyXHIAMNYHSNJXDT-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4786895) is N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NCCCn3ccnc3)cc2C1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XHIAMNYHSNJXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-3-4-14-13(9-12)10-15(21-14)16(20)18-5-2-7-19-8-6-17-11-19/h6,8,10-12H,2-5,7,9H2,1H3,(H,18,20).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4786895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).