5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine

C16H18ClN3O3S2 — CID 27065007

IUPAC5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESClc1cc2c(c(CSc3nnc(NC[C@@H]4CCCO4)s3)c1)OCOC2
InChIInChI=1S/C16H18ClN3O3S2/c17-12-4-10-7-21-9-23-14(10)11(5-12)8-24-16-20-19-15(25-16)18-6-13-2-1-3-22-13/h4-5,13H,1-3,6-9H2,(H,18,19)/t13-/m0/s1
InChIKeyVRTIFCPYCUDYIG-ZDUSSCGKSA-N
MW399.93 g/mol
LogP3.94
Rot. Bonds6

About 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 27065007) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID27065007
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESClc1cc2c(c(CSc3nnc(NC[C@@H]4CCCO4)s3)c1)OCOC2
InChIInChI=1S/C16H18ClN3O3S2/c17-12-4-10-7-21-9-23-14(10)11(5-12)8-24-16-20-19-15(25-16)18-6-13-2-1-3-22-13/h4-5,13H,1-3,6-9H2,(H,18,19)/t13-/m0/s1
InChIKeyVRTIFCPYCUDYIG-ZDUSSCGKSA-N
XLogP3.94
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
5-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 51091077
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
3-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516676
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
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-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915285
4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 71848210

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 27065007) is 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is Clc1cc2c(c(CSc3nnc(NC[C@@H]4CCCO4)s3)c1)OCOC2.
What is the InChIKey of 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VRTIFCPYCUDYIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c17-12-4-10-7-21-9-23-14(10)11(5-12)8-24-16-20-19-15(25-16)18-6-13-2-1-3-22-13/h4-5,13H,1-3,6-9H2,(H,18,19)/t13-/m0/s1.
What are the key properties of 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 399.93 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 27065007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).