N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide

C19H24N4O4S3 — CID 41242784

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O4S3/c24-17(12-28-19-22-21-18(29-19)20-11-16-7-4-9-27-16)23(14-5-2-1-3-6-14)15-8-10-30(25,26)13-15/h1-3,5-6,15-16H,4,7-13H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyUHAZBAMOBMQEHL-HOTGVXAUSA-N
MW468.63 g/mol
LogP2.44
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 41242784) has the molecular formula C19H24N4O4S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID41242784
Molecular FormulaC19H24N4O4S3
Molecular Weight468.63 g/mol
Exact Mass468.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O4S3/c24-17(12-28-19-22-21-18(29-19)20-11-16-7-4-9-27-16)23(14-5-2-1-3-6-14)15-8-10-30(25,26)13-15/h1-3,5-6,15-16H,4,7-13H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyUHAZBAMOBMQEHL-HOTGVXAUSA-N
XLogP2.44
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41242786
N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41242787
2-[[5-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399565
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 41132958
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 78492153
1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55753317
3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51303613
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55443170
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46692147
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41188833

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 41242784) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is UHAZBAMOBMQEHL-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N4O4S3/c24-17(12-28-19-22-21-18(29-19)20-11-16-7-4-9-27-16)23(14-5-2-1-3-6-14)15-8-10-30(25,26)13-15/h1-3,5-6,15-16H,4,7-13H2,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 468.63 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 41242784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).