3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile

C16H19N3OS — CID 71968720

IUPAC3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile
SMILESCc1csc(CN(C)CCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C16H19N3OS/c1-13-12-21-16(18-13)11-19(2)7-4-8-20-15-6-3-5-14(9-15)10-17/h3,5-6,9,12H,4,7-8,11H2,1-2H3
InChIKeyQHAZPCHHFWQBSC-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.22
Rot. Bonds7

About 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile

3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile (PubChem CID 71968720) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile
PubChem CID71968720
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile
SMILESCc1csc(CN(C)CCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C16H19N3OS/c1-13-12-21-16(18-13)11-19(2)7-4-8-20-15-6-3-5-14(9-15)10-17/h3,5-6,9,12H,4,7-8,11H2,1-2H3
InChIKeyQHAZPCHHFWQBSC-UHFFFAOYSA-N
XLogP3.22
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Methoxyphenylethynyl)-2-methylthiazole
CID 11564861
N-methyl-2-phenoxy-N-[(2-propyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 45868367
N-methyl-2-(4-methylphenoxy)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 47014924
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenoxyethanamine
CID 50955634
2-(3,5-dimethylphenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 51110701
2-[4-[2-[2-(4-Methyl-1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
CID 71986794
3-(4-Methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 72160825
1-(4-isopropyl-1,3-thiazol-2-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine
CID 28359792
4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile
CID 2806222
(Z)-3-(4-(benzyloxy)phenyl)-2-(4-cyclopropylthiazol-2-yl)acrylonitrile
CID 5760656
2-Methyl-N-({2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-[2-(morpholin-4-YL)ethyl]propanamide
CID 46008701
2-[(dimethylamino)methyl]-N-ethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 50969969

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile (CID 71968720) is 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile is Cc1csc(CN(C)CCCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile?
The InChIKey is QHAZPCHHFWQBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-13-12-21-16(18-13)11-19(2)7-4-8-20-15-6-3-5-14(9-15)10-17/h3,5-6,9,12H,4,7-8,11H2,1-2H3.
What are the key properties of 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile?
3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile has a molecular weight of 301.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 71968720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).