N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide

C28H33N3OS — CID 98292521

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33N3OS/c1-17-4-9-21(10-5-17)26-27(22-11-6-18(2)7-12-22)31-28(30-26)33-16-25(32)29-19(3)24-15-20-8-13-23(24)14-20/h4-7,9-12,19-20,23-24H,8,13-16H2,1-3H3,(H,29,32)(H,30,31)/t19-,20+,23+,24+/m1/s1
InChIKeyGFHYRGMBIRMUTK-SHBJFUFKSA-N
MW459.66 g/mol
LogP6.39
Rot. Bonds7

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide (PubChem CID 98292521) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
PubChem CID98292521
Molecular FormulaC28H33N3OS
Molecular Weight459.66 g/mol
Exact Mass459.23
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33N3OS/c1-17-4-9-21(10-5-17)26-27(22-11-6-18(2)7-12-22)31-28(30-26)33-16-25(32)29-19(3)24-15-20-8-13-23(24)14-20/h4-7,9-12,19-20,23-24H,8,13-16H2,1-3H3,(H,29,32)(H,30,31)/t19-,20+,23+,24+/m1/s1
InChIKeyGFHYRGMBIRMUTK-SHBJFUFKSA-N
XLogP6.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

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CID 43033211
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CID 129375120
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
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CID 5114597
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
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CID 98287953
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide (CID 98292521) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nc(SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
The InChIKey is GFHYRGMBIRMUTK-SHBJFUFKSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-17-4-9-21(10-5-17)26-27(22-11-6-18(2)7-12-22)31-28(30-26)33-16-25(32)29-19(3)24-15-20-8-13-23(24)14-20/h4-7,9-12,19-20,23-24H,8,13-16H2,1-3H3,(H,29,32)(H,30,31)/t19-,20+,23+,24+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide has a molecular weight of 459.66 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98292521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).