3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile

C16H16N4S — CID 8900390

IUPAC3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile
SMILESCN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1
InChIInChI=1S/C16H16N4S/c1-19(2)16-18-14(11-21-16)13-10-20(9-5-8-17)15-7-4-3-6-12(13)15/h3-4,6-7,10-11H,5,9H2,1-2H3
InChIKeyWAEGDYMFQVNMIF-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.74
Rot. Bonds4

About 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile

3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile (PubChem CID 8900390) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile
PubChem CID8900390
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile
SMILESCN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1
InChIInChI=1S/C16H16N4S/c1-19(2)16-18-14(11-21-16)13-10-20(9-5-8-17)15-7-4-3-6-12(13)15/h3-4,6-7,10-11H,5,9H2,1-2H3
InChIKeyWAEGDYMFQVNMIF-UHFFFAOYSA-N
XLogP3.74
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile (CID 8900390) is 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile is CN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1.
What is the InChIKey of 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile?
The InChIKey is WAEGDYMFQVNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-19(2)16-18-14(11-21-16)13-10-20(9-5-8-17)15-7-4-3-6-12(13)15/h3-4,6-7,10-11H,5,9H2,1-2H3.
What are the key properties of 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile?
3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile has a molecular weight of 296.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)-1,3-thiazol-4-yl]indol-1-yl]propanenitrile is sourced from PubChem (CID 8900390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).