2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile

C18H17N3OS — CID 133312434

IUPAC2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2nc3ccccc3s2)c1
InChIInChI=1S/C18H17N3OS/c1-2-14(11-19)22-15-7-5-6-13(10-15)12-20-18-21-16-8-3-4-9-17(16)23-18/h3-10,14H,2,12H2,1H3,(H,20,21)
InChIKeyVIYWQHRGUBGBEA-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.59
Rot. Bonds6

About 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile

2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile (PubChem CID 133312434) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
PubChem CID133312434
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2nc3ccccc3s2)c1
InChIInChI=1S/C18H17N3OS/c1-2-14(11-19)22-15-7-5-6-13(10-15)12-20-18-21-16-8-3-4-9-17(16)23-18/h3-10,14H,2,12H2,1H3,(H,20,21)
InChIKeyVIYWQHRGUBGBEA-UHFFFAOYSA-N
XLogP4.59
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278
2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
CID 133312428
1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47087694
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine
CID 133390194
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile (CID 133312434) is 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile is CCC(C#N)Oc1cccc(CNc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile?
The InChIKey is VIYWQHRGUBGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-14(11-19)22-15-7-5-6-13(10-15)12-20-18-21-16-8-3-4-9-17(16)23-18/h3-10,14H,2,12H2,1H3,(H,20,21).
What are the key properties of 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile?
2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile has a molecular weight of 323.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 133312434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).