(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide

C22H29N3OS — CID 124734722

IUPAC(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1nc(S[C@H](C(N)=O)c2ccccc2)n([C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C22H29N3OS/c1-13-14(2)25(15(3)19-12-16-9-10-18(19)11-16)22(24-13)27-20(21(23)26)17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-12H2,1-3H3,(H2,23,26)/t15-,16-,18-,19+,20-/m0/s1
InChIKeyMSZQWYFHIPGFAE-HNULKUCHSA-N
MW383.56 g/mol
LogP4.82
Rot. Bonds6

About (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide

(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 124734722) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide
PubChem CID124734722
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1nc(S[C@H](C(N)=O)c2ccccc2)n([C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C22H29N3OS/c1-13-14(2)25(15(3)19-12-16-9-10-18(19)11-16)22(24-13)27-20(21(23)26)17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-12H2,1-3H3,(H2,23,26)/t15-,16-,18-,19+,20-/m0/s1
InChIKeyMSZQWYFHIPGFAE-HNULKUCHSA-N
XLogP4.82
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide with MolForge

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Related Compounds

(2S)-2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 124838449
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 24598085
3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol
CID 111335547
2-[1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 98450804
3-[[1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanylmethyl]-5-tert-butyl-1,2,4-oxadiazole
CID 98790411
2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 43148499
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 86790555
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 129376238
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 94017809
7-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 43337023
(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol
CID 100611356
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 18287361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide (CID 124734722) is (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide is Cc1nc(S[C@H](C(N)=O)c2ccccc2)n([C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C.
What is the InChIKey of (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide?
The InChIKey is MSZQWYFHIPGFAE-HNULKUCHSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-13-14(2)25(15(3)19-12-16-9-10-18(19)11-16)22(24-13)27-20(21(23)26)17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-12H2,1-3H3,(H2,23,26)/t15-,16-,18-,19+,20-/m0/s1.
What are the key properties of (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide?
(2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 383.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 124734722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).