4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide

C24H34N6O3S2 — CID 143943365

IUPAC4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCNCc1nc(C(=O)N(C)Cc2nnc(CN3CCCC3)s2)co1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C15H22N6O2S.C9H12OS/c1-16-7-12-17-11(10-23-12)15(22)20(2)8-13-18-19-14(24-13)9-21-5-3-4-6-21;1-6-4-8(10-3)5-7(2)9(6)11/h10,16H,3-9H2,1-2H3;4-5,11H,1-3H3
InChIKeyDCYPTNAITWRTGR-UHFFFAOYSA-N
MW518.71 g/mol
LogP3.71
Rot. Bonds8

About 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide

4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 143943365) has the molecular formula C24H34N6O3S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID143943365
Molecular FormulaC24H34N6O3S2
Molecular Weight518.71 g/mol
Exact Mass518.21
IUPAC Name4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCNCc1nc(C(=O)N(C)Cc2nnc(CN3CCCC3)s2)co1.COc1cc(C)c(S)c(C)c1
InChIInChI=1S/C15H22N6O2S.C9H12OS/c1-16-7-12-17-11(10-23-12)15(22)20(2)8-13-18-19-14(24-13)9-21-5-3-4-6-21;1-6-4-8(10-3)5-7(2)9(6)11/h10,16H,3-9H2,1-2H3;4-5,11H,1-3H3
InChIKeyDCYPTNAITWRTGR-UHFFFAOYSA-N
XLogP3.71
TPSA96.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 143943365) is 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide is CNCc1nc(C(=O)N(C)Cc2nnc(CN3CCCC3)s2)co1.COc1cc(C)c(S)c(C)c1.
What is the InChIKey of 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DCYPTNAITWRTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S.C9H12OS/c1-16-7-12-17-11(10-23-12)15(22)20(2)8-13-18-19-14(24-13)9-21-5-3-4-6-21;1-6-4-8(10-3)5-7(2)9(6)11/h10,16H,3-9H2,1-2H3;4-5,11H,1-3H3.
What are the key properties of 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide?
4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143943365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).