N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C20H22N4OS — CID 71888414

IUPACN-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)c2cc3c(s2)CCCCC3)cn1
InChIInChI=1S/C20H22N4OS/c1-14-21-9-10-24(14)19-8-7-15(12-22-19)13-23-20(25)18-11-16-5-3-2-4-6-17(16)26-18/h7-12H,2-6,13H2,1H3,(H,23,25)
InChIKeyXBRLMUMRSDDIAP-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.84
Rot. Bonds4

About N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 71888414) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID71888414
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)c2cc3c(s2)CCCCC3)cn1
InChIInChI=1S/C20H22N4OS/c1-14-21-9-10-24(14)19-8-7-15(12-22-19)13-23-20(25)18-11-16-5-3-2-4-6-17(16)26-18/h7-12H,2-6,13H2,1H3,(H,23,25)
InChIKeyXBRLMUMRSDDIAP-UHFFFAOYSA-N
XLogP3.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 87023039
N-[(6-piperidin-1-yl-3-pyridinyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51116637
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 47353927
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 86821194
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
1-amino-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119848271
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-methylsulfinylbenzamide
CID 71888425
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-[(R)-methylsulfinyl]benzamide
CID 97009313
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)acetamide
CID 87023045
N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 34487305
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 99702373
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(3-methylphenyl)cyclopropane-1-carboxamide
CID 56818547

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 71888414) is N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is Cc1nccn1-c1ccc(CNC(=O)c2cc3c(s2)CCCCC3)cn1.
What is the InChIKey of N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is XBRLMUMRSDDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-21-9-10-24(14)19-8-7-15(12-22-19)13-23-20(25)18-11-16-5-3-2-4-6-17(16)26-18/h7-12H,2-6,13H2,1H3,(H,23,25).
What are the key properties of N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 71888414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).