2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H17N3O2S3 — CID 138047660

IUPAC2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SC[C@]23CCC[C@H]2CCO3)s1
InChIInChI=1S/C12H17N3O2S3/c13-9(16)6-18-10-14-15-11(20-10)19-7-12-4-1-2-8(12)3-5-17-12/h8H,1-7H2,(H2,13,16)/t8-,12+/m0/s1
InChIKeyADQVTQONISSWIZ-QPUJVOFHSA-N
MW331.49 g/mol
LogP2.17
Rot. Bonds6

About 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 138047660) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID138047660
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SC[C@]23CCC[C@H]2CCO3)s1
InChIInChI=1S/C12H17N3O2S3/c13-9(16)6-18-10-14-15-11(20-10)19-7-12-4-1-2-8(12)3-5-17-12/h8H,1-7H2,(H2,13,16)/t8-,12+/m0/s1
InChIKeyADQVTQONISSWIZ-QPUJVOFHSA-N
XLogP2.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 138047660) is 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(SC[C@]23CCC[C@H]2CCO3)s1.
What is the InChIKey of 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ADQVTQONISSWIZ-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c13-9(16)6-18-10-14-15-11(20-10)19-7-12-4-1-2-8(12)3-5-17-12/h8H,1-7H2,(H2,13,16)/t8-,12+/m0/s1.
What are the key properties of 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 331.49 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3aS,6aS)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 138047660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).