N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C22H24FN3OS — CID 46533259

IUPACN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCn1ccnc1C(NC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1F
InChIInChI=1S/C22H24FN3OS/c1-26-13-12-24-21(26)20(16-9-6-7-10-17(16)23)25-22(27)19-14-15-8-4-2-3-5-11-18(15)28-19/h6-7,9-10,12-14,20H,2-5,8,11H2,1H3,(H,25,27)
InChIKeyMRJZDYADAFHCPJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.80
Rot. Bonds4

About N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 46533259) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID46533259
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC NameN-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCn1ccnc1C(NC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1F
InChIInChI=1S/C22H24FN3OS/c1-26-13-12-24-21(26)20(16-9-6-7-10-17(16)23)25-22(27)19-14-15-8-4-2-3-5-11-18(15)28-19/h6-7,9-10,12-14,20H,2-5,8,11H2,1H3,(H,25,27)
InChIKeyMRJZDYADAFHCPJ-UHFFFAOYSA-N
XLogP4.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24625813
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24625728
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 27900346
(1R)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 51933520
N-[cyano-(2-fluorophenyl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 56515138
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 25325508
4-fluoro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 24529734
4-bromo-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 17491274
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25406465
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
5-bromo-2-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25348091
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(methoxymethyl)benzamide
CID 18102497

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 46533259) is N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is Cn1ccnc1C(NC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is MRJZDYADAFHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-26-13-12-24-21(26)20(16-9-6-7-10-17(16)23)25-22(27)19-14-15-8-4-2-3-5-11-18(15)28-19/h6-7,9-10,12-14,20H,2-5,8,11H2,1H3,(H,25,27).
What are the key properties of N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 46533259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).