(3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone

C17H21N3OS — CID 53194963

IUPAC(3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone
SMILESCc1ccsc1C(=O)N1CCc2[nH]cnc2C12CCCCC2
InChIInChI=1S/C17H21N3OS/c1-12-6-10-22-14(12)16(21)20-9-5-13-15(19-11-18-13)17(20)7-3-2-4-8-17/h6,10-11H,2-5,7-9H2,1H3,(H,18,19)
InChIKeyZCVLILLVNBJNII-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.64
Rot. Bonds1

About (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone

(3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone (PubChem CID 53194963) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone
PubChem CID53194963
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone
SMILESCc1ccsc1C(=O)N1CCc2[nH]cnc2C12CCCCC2
InChIInChI=1S/C17H21N3OS/c1-12-6-10-22-14(12)16(21)20-9-5-13-15(19-11-18-13)17(20)7-3-2-4-8-17/h6,10-11H,2-5,7-9H2,1H3,(H,18,19)
InChIKeyZCVLILLVNBJNII-UHFFFAOYSA-N
XLogP3.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone?
The IUPAC name of (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone (CID 53194963) is (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone?
The canonical SMILES for (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone is Cc1ccsc1C(=O)N1CCc2[nH]cnc2C12CCCCC2.
What is the InChIKey of (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone?
The InChIKey is ZCVLILLVNBJNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-6-10-22-14(12)16(21)20-9-5-13-15(19-11-18-13)17(20)7-3-2-4-8-17/h6,10-11H,2-5,7-9H2,1H3,(H,18,19).
What are the key properties of (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone?
(3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone has a molecular weight of 315.44 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylmethanone is sourced from PubChem (CID 53194963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).