5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine

C18H24N4O4S3 — CID 41074445

IUPAC5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1cccc(CSc2nnc(NC[C@@H]3CCCO3)s2)c1)N1CCOCC1
InChIInChI=1S/C18H24N4O4S3/c23-29(24,22-6-9-25-10-7-22)16-5-1-3-14(11-16)13-27-18-21-20-17(28-18)19-12-15-4-2-8-26-15/h1,3,5,11,15H,2,4,6-10,12-13H2,(H,19,20)/t15-/m0/s1
InChIKeyOFSXUALHDZAQFB-HNNXBMFYSA-N
MW456.62 g/mol
LogP2.44
Rot. Bonds8

About 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 41074445) has the molecular formula C18H24N4O4S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID41074445
Molecular FormulaC18H24N4O4S3
Molecular Weight456.62 g/mol
Exact Mass456.10
IUPAC Name5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1cccc(CSc2nnc(NC[C@@H]3CCCO3)s2)c1)N1CCOCC1
InChIInChI=1S/C18H24N4O4S3/c23-29(24,22-6-9-25-10-7-22)16-5-1-3-14(11-16)13-27-18-21-20-17(28-18)19-12-15-4-2-8-26-15/h1,3,5,11,15H,2,4,6-10,12-13H2,(H,19,20)/t15-/m0/s1
InChIKeyOFSXUALHDZAQFB-HNNXBMFYSA-N
XLogP2.44
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7798243
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41242768
N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 30516335
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2963679
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 134012423
4-morpholin-4-ylsulfonyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 4991638
3-(1,4-oxazepan-4-ylsulfonyl)-N-(oxolan-2-ylmethyl)benzamide
CID 72929925
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 36858418
(2R)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41023074
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222

Frequently Asked Questions

What is the IUPAC name of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 41074445) is 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is O=S(=O)(c1cccc(CSc2nnc(NC[C@@H]3CCCO3)s2)c1)N1CCOCC1.
What is the InChIKey of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OFSXUALHDZAQFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O4S3/c23-29(24,22-6-9-25-10-7-22)16-5-1-3-14(11-16)13-27-18-21-20-17(28-18)19-12-15-4-2-8-26-15/h1,3,5,11,15H,2,4,6-10,12-13H2,(H,19,20)/t15-/m0/s1.
What are the key properties of 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 456.62 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 5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 41074445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).