N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H26N4O2S2 — CID 98283730

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)s2)c1
InChIInChI=1S/C20H26N4O2S2/c1-12(17-9-13-6-7-14(17)8-13)21-18(25)11-27-20-24-23-19(28-20)22-15-4-3-5-16(10-15)26-2/h3-5,10,12-14,17H,6-9,11H2,1-2H3,(H,21,25)(H,22,23)/t12-,13+,14+,17+/m0/s1
InChIKeyGAAQBVCLMFRVOC-ZOMKSWQUSA-N
MW418.59 g/mol
LogP4.32
Rot. Bonds8

About N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 98283730) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID98283730
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(Nc2nnc(SCC(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)s2)c1
InChIInChI=1S/C20H26N4O2S2/c1-12(17-9-13-6-7-14(17)8-13)21-18(25)11-27-20-24-23-19(28-20)22-15-4-3-5-16(10-15)26-2/h3-5,10,12-14,17H,6-9,11H2,1-2H3,(H,21,25)(H,22,23)/t12-,13+,14+,17+/m0/s1
InChIKeyGAAQBVCLMFRVOC-ZOMKSWQUSA-N
XLogP4.32
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98288312
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23959456
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55317585
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 41433052
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43028981
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 45354203
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-(cyclohexylcarbamoyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2676499
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 98283730) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)s2)c1.
What is the InChIKey of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GAAQBVCLMFRVOC-ZOMKSWQUSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-12(17-9-13-6-7-14(17)8-13)21-18(25)11-27-20-24-23-19(28-20)22-15-4-3-5-16(10-15)26-2/h3-5,10,12-14,17H,6-9,11H2,1-2H3,(H,21,25)(H,22,23)/t12-,13+,14+,17+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 418.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98283730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).