4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile

C18H20N4OS — CID 155027734

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile
SMILESCc1nc(N(CCN2CCCC2=O)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C18H20N4OS/c1-13-14(2)24-18(20-13)22(11-10-21-9-3-4-17(21)23)16-7-5-15(12-19)6-8-16/h5-8H,3-4,9-11H2,1-2H3
InChIKeyAEWAMPMINDWHAV-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.39
Rot. Bonds5

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile

4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile (PubChem CID 155027734) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile
PubChem CID155027734
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile
SMILESCc1nc(N(CCN2CCCC2=O)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C18H20N4OS/c1-13-14(2)24-18(20-13)22(11-10-21-9-3-4-17(21)23)16-7-5-15(12-19)6-8-16/h5-8H,3-4,9-11H2,1-2H3
InChIKeyAEWAMPMINDWHAV-UHFFFAOYSA-N
XLogP3.39
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile (CID 155027734) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile is Cc1nc(N(CCN2CCCC2=O)c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile?
The InChIKey is AEWAMPMINDWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13-14(2)24-18(20-13)22(11-10-21-9-3-4-17(21)23)16-7-5-15(12-19)6-8-16/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile has a molecular weight of 340.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 155027734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).