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

C16H16ClN5O2S2 — CID 9450319

IUPAC5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(-c2noc(CSc3nnc(NC[C@@H]4CCCO4)s3)n2)cc1
InChIInChI=1S/C16H16ClN5O2S2/c17-11-5-3-10(4-6-11)14-19-13(24-22-14)9-25-16-21-20-15(26-16)18-8-12-2-1-7-23-12/h3-6,12H,1-2,7-9H2,(H,18,20)/t12-/m0/s1
InChIKeyPQCATEBBABAHLL-LBPRGKRZSA-N
MW409.92 g/mol
LogP4.12
Rot. Bonds7

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

5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 9450319) has the molecular formula C16H16ClN5O2S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID9450319
Molecular FormulaC16H16ClN5O2S2
Molecular Weight409.92 g/mol
Exact Mass409.04
IUPAC Name5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESClc1ccc(-c2noc(CSc3nnc(NC[C@@H]4CCCO4)s3)n2)cc1
InChIInChI=1S/C16H16ClN5O2S2/c17-11-5-3-10(4-6-11)14-19-13(24-22-14)9-25-16-21-20-15(26-16)18-8-12-2-1-7-23-12/h3-6,12H,1-2,7-9H2,(H,18,20)/t12-/m0/s1
InChIKeyPQCATEBBABAHLL-LBPRGKRZSA-N
XLogP4.12
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
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
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659
5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 27065007
2-N-(2-methylphenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41083750
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41023382
2-[4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622945
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 9450319) is 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is Clc1ccc(-c2noc(CSc3nnc(NC[C@@H]4CCCO4)s3)n2)cc1.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PQCATEBBABAHLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16ClN5O2S2/c17-11-5-3-10(4-6-11)14-19-13(24-22-14)9-25-16-21-20-15(26-16)18-8-12-2-1-7-23-12/h3-6,12H,1-2,7-9H2,(H,18,20)/t12-/m0/s1.
What are the key properties of 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 409.92 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9450319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).