5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C16H18N4O2S3 — CID 46435659

IUPAC5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nc(CSc3nnc(NCC4CCCO4)s3)cs2)o1
InChIInChI=1S/C16H18N4O2S3/c1-10-4-5-13(22-10)14-18-11(8-23-14)9-24-16-20-19-15(25-16)17-7-12-3-2-6-21-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,17,19)
InChIKeyRPEOAJNWSWTBOE-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.45
Rot. Bonds7

About 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 46435659) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID46435659
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC Name5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nc(CSc3nnc(NCC4CCCO4)s3)cs2)o1
InChIInChI=1S/C16H18N4O2S3/c1-10-4-5-13(22-10)14-18-11(8-23-14)9-24-16-20-19-15(25-16)17-7-12-3-2-6-21-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,17,19)
InChIKeyRPEOAJNWSWTBOE-UHFFFAOYSA-N
XLogP4.45
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48924301
4-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 46445354
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
5-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 45100222
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
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
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55664892
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
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 134012423
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46639720

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 46435659) is 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(-c2nc(CSc3nnc(NCC4CCCO4)s3)cs2)o1.
What is the InChIKey of 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is RPEOAJNWSWTBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c1-10-4-5-13(22-10)14-18-11(8-23-14)9-24-16-20-19-15(25-16)17-7-12-3-2-6-21-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,17,19).
What are the key properties of 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 394.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46435659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).