N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide

C17H25N3O7S — CID 101168639

IUPACN-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H25N3O7S/c1-8(21)18-14-19-20(9(2)22)17(28-14)11(10-7-23-15(3,4)25-10)24-13-12(17)26-16(5,6)27-13/h10-13H,7H2,1-6H3,(H,18,19,21)/t10-,11-,12+,13-,17-/m1/s1
InChIKeyDFCCGFVLFBNSGM-KCRLFOLJSA-N
MW415.47 g/mol
LogP0.71
Rot. Bonds1

About N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide

N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide (PubChem CID 101168639) has the molecular formula C17H25N3O7S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide
PubChem CID101168639
Molecular FormulaC17H25N3O7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC NameN-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H25N3O7S/c1-8(21)18-14-19-20(9(2)22)17(28-14)11(10-7-23-15(3,4)25-10)24-13-12(17)26-16(5,6)27-13/h10-13H,7H2,1-6H3,(H,18,19,21)/t10-,11-,12+,13-,17-/m1/s1
InChIKeyDFCCGFVLFBNSGM-KCRLFOLJSA-N
XLogP0.71
TPSA107.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide with MolForge

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Related Compounds

1-[(2R,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5-trimethylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
CID 102418452
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
1-[(2S,3'aR,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethyl-5-pentylspiro[1,3,4-oxadiazole-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-3-yl]ethanone
CID 102418456
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
1-N,4-N-bis[3,5-bis[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]benzene-1,4-dicarboxamide
CID 11309427
CID 102100222
CID 102100222
(3'aR,5'R,6R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2',2'-dimethylspiro[2H-pyran-6,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5-one
CID 100957797
4-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]butan-1-ol
CID 11046132
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N',6-dihydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990445
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 102001560

Frequently Asked Questions

What is the IUPAC name of N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide?
The IUPAC name of N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide (CID 101168639) is N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide.
What is the SMILES notation for N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide?
The canonical SMILES for N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide is CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)[C@@H]([C@H]1COC(C)(C)O1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide?
The InChIKey is DFCCGFVLFBNSGM-KCRLFOLJSA-N. The full InChI is InChI=1S/C17H25N3O7S/c1-8(21)18-14-19-20(9(2)22)17(28-14)11(10-7-23-15(3,4)25-10)24-13-12(17)26-16(5,6)27-13/h10-13H,7H2,1-6H3,(H,18,19,21)/t10-,11-,12+,13-,17-/m1/s1.
What are the key properties of N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide?
N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3'aR,5R,5'R,6'aS)-4-acetyl-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3,4-thiadiazole-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-yl]acetamide is sourced from PubChem (CID 101168639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).