2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile

C13H18N4OS — CID 126829407

IUPAC2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile
SMILESCc1cc(C(=O)N2CC(C)N(CC#N)C(C)C2)ns1
InChIInChI=1S/C13H18N4OS/c1-9-7-16(8-10(2)17(9)5-4-14)13(18)12-6-11(3)19-15-12/h6,9-10H,5,7-8H2,1-3H3
InChIKeyGYDQHKWQJQNSFD-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.51
Rot. Bonds2

About 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile

2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 126829407) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID126829407
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile
SMILESCc1cc(C(=O)N2CC(C)N(CC#N)C(C)C2)ns1
InChIInChI=1S/C13H18N4OS/c1-9-7-16(8-10(2)17(9)5-4-14)13(18)12-6-11(3)19-15-12/h6,9-10H,5,7-8H2,1-3H3
InChIKeyGYDQHKWQJQNSFD-UHFFFAOYSA-N
XLogP1.51
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile (CID 126829407) is 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile is Cc1cc(C(=O)N2CC(C)N(CC#N)C(C)C2)ns1.
What is the InChIKey of 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is GYDQHKWQJQNSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-7-16(8-10(2)17(9)5-4-14)13(18)12-6-11(3)19-15-12/h6,9-10H,5,7-8H2,1-3H3.
What are the key properties of 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile?
2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 278.38 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(5-methyl-1,2-thiazole-3-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 126829407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).