N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H21N3OS — CID 2970718

IUPACN-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H21N3OS/c20-16(18-7-4-9-19-10-8-17-12-19)15-11-13-5-2-1-3-6-14(13)21-15/h8,10-12H,1-7,9H2,(H,18,20)
InChIKeyVUZFUFWUHMOTAM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.03
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 2970718) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID2970718
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H21N3OS/c20-16(18-7-4-9-19-10-8-17-12-19)15-11-13-5-2-1-3-6-14(13)21-15/h8,10-12H,1-7,9H2,(H,18,20)
InChIKeyVUZFUFWUHMOTAM-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 2970718) is N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(NCCCn1ccnc1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is VUZFUFWUHMOTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c20-16(18-7-4-9-19-10-8-17-12-19)15-11-13-5-2-1-3-6-14(13)21-15/h8,10-12H,1-7,9H2,(H,18,20).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.03, 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)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 2970718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).