2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile

C16H19N3OS — CID 71869013

IUPAC2-[4-[2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
SMILESCC(C)(C1=NC=CS1)NCCOC2=CC=C(C=C2)CC#N
InChIInChI=1S/C16H19N3OS/c1-16(2,15-18-10-12-21-15)19-9-11-20-14-5-3-13(4-6-14)7-8-17/h3-6,10,12,19H,7,9,11H2,1-2H3
InChIKeyKJDUXQFKSWUWMO-UHFFFAOYSA-N
MW301.40 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile

2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile (PubChem CID 71869013) has the molecular formula C16H19N3OS and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-[4-[2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
PubChem CID71869013
Molecular FormulaC16H19N3OS
Molecular Weight301.40 g/mol
Exact Mass301.12
IUPAC Name2-[4-[2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile
SMILESCC(C)(C1=NC=CS1)NCCOC2=CC=C(C=C2)CC#N
InChIInChI=1S/C16H19N3OS/c1-16(2,15-18-10-12-21-15)19-9-11-20-14-5-3-13(4-6-14)7-8-17/h3-6,10,12,19H,7,9,11H2,1-2H3
InChIKeyKJDUXQFKSWUWMO-UHFFFAOYSA-N
XLogP2.30
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10684790
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CID 44414731
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CID 25256315
CID 25256315
CID 71869012
CID 71869012
CID 71986794
CID 71986794
CID 72018612
CID 72018612
CID 72140514
CID 72140514
CID 75533979
CID 75533979
CID 95969002
CID 95969002
CID 97825396
CID 97825396
CID 22167103
CID 22167103
CID 66924286
CID 66924286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile (CID 71869013) is 2-[4-[2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile is CC(C)(C1=NC=CS1)NCCOC2=CC=C(C=C2)CC#N.
What is the InChIKey of 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
The InChIKey is KJDUXQFKSWUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-16(2,15-18-10-12-21-15)19-9-11-20-14-5-3-13(4-6-14)7-8-17/h3-6,10,12,19H,7,9,11H2,1-2H3.
What are the key properties of 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile?
2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile has a molecular weight of 301.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(1,3-Thiazol-2-yl)propan-2-ylamino]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 71869013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).