3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline

C12H15N3O3S — CID 43663833

IUPAC3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline
SMILESCOc1cc(NCc2csnn2)cc(OC)c1OC
InChIInChI=1S/C12H15N3O3S/c1-16-10-4-8(5-11(17-2)12(10)18-3)13-6-9-7-19-15-14-9/h4-5,7,13H,6H2,1-3H3
InChIKeyQDERQLADMKRVOP-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.18
Rot. Bonds6

About 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline

3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline (PubChem CID 43663833) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline
PubChem CID43663833
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline
SMILESCOc1cc(NCc2csnn2)cc(OC)c1OC
InChIInChI=1S/C12H15N3O3S/c1-16-10-4-8(5-11(17-2)12(10)18-3)13-6-9-7-19-15-14-9/h4-5,7,13H,6H2,1-3H3
InChIKeyQDERQLADMKRVOP-UHFFFAOYSA-N
XLogP2.18
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663863
4-chloro-3-methoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 107272151
4-methoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663944
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4,5-trimethoxyaniline
CID 60727820
2,4-dimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663822
3,4-dimethyl-N-(thiadiazol-4-ylmethyl)aniline
CID 43663904
6-methoxy-N-(thiadiazol-4-ylmethyl)pyridin-3-amine
CID 43663789
4-bromo-2-methoxy-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
CID 54864304
3,4,5-trimethoxy-N-(pyrimidin-4-ylmethyl)aniline
CID 62759295
3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
CID 62760612
3-chloro-4-methyl-N-(thiadiazol-4-ylmethyl)aniline
CID 43663810
6-(2-methoxyethoxy)-N-(thiadiazol-4-ylmethyl)pyridin-3-amine
CID 43688430

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline (CID 43663833) is 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline is COc1cc(NCc2csnn2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline?
The InChIKey is QDERQLADMKRVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-16-10-4-8(5-11(17-2)12(10)18-3)13-6-9-7-19-15-14-9/h4-5,7,13H,6H2,1-3H3.
What are the key properties of 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline?
3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline has a molecular weight of 281.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(thiadiazol-4-ylmethyl)aniline is sourced from PubChem (CID 43663833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).