5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine

C11H13N3OS — CID 80735351

IUPAC5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCc2cscn2)c1
InChIInChI=1S/C11H13N3OS/c1-15-11-3-8(12)2-9(4-11)13-5-10-6-16-7-14-10/h2-4,6-7,13H,5,12H2,1H3
InChIKeySTPCWDOQMMYYIN-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.35
Rot. Bonds4

About 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine

5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine (PubChem CID 80735351) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
PubChem CID80735351
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCc2cscn2)c1
InChIInChI=1S/C11H13N3OS/c1-15-11-3-8(12)2-9(4-11)13-5-10-6-16-7-14-10/h2-4,6-7,13H,5,12H2,1H3
InChIKeySTPCWDOQMMYYIN-UHFFFAOYSA-N
XLogP2.35
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60685427
2-bromo-4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 115877205
4-chloro-3-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107268113
6-methyl-N-(1,3-thiazol-4-ylmethyl)pyridin-3-amine
CID 81497978
3-amino-5-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 81089891
4-methoxy-5-N-(1,3-thiazol-4-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103380667
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 80724197
3,5-dimethoxy-N-(thiadiazol-4-ylmethyl)aniline
CID 43663863
5-bromo-2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61223553
5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine
CID 80739081
3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 112668298

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine (CID 80735351) is 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine is COc1cc(N)cc(NCc2cscn2)c1.
What is the InChIKey of 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine?
The InChIKey is STPCWDOQMMYYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-15-11-3-8(12)2-9(4-11)13-5-10-6-16-7-14-10/h2-4,6-7,13H,5,12H2,1H3.
What are the key properties of 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine?
5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine has a molecular weight of 235.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80735351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).