4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile

C16H17N7OS — CID 130439463

IUPAC4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile
SMILES[H]/N=C1\CN(C(=O)c2ccc(C#N)cc2)CCN1C(N)c1nc(C)ns1
InChIInChI=1S/C16H17N7OS/c1-10-20-15(25-21-10)14(19)23-7-6-22(9-13(23)18)16(24)12-4-2-11(8-17)3-5-12/h2-5,14,18H,6-7,9,19H2,1H3/b18-13+
InChIKeyFGVOPZHOZAYDDN-QGOAFFKASA-N
MW355.43 g/mol
LogP1.11
Rot. Bonds3

About 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile

4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile (PubChem CID 130439463) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile
PubChem CID130439463
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile
SMILES[H]/N=C1\CN(C(=O)c2ccc(C#N)cc2)CCN1C(N)c1nc(C)ns1
InChIInChI=1S/C16H17N7OS/c1-10-20-15(25-21-10)14(19)23-7-6-22(9-13(23)18)16(24)12-4-2-11(8-17)3-5-12/h2-5,14,18H,6-7,9,19H2,1H3/b18-13+
InChIKeyFGVOPZHOZAYDDN-QGOAFFKASA-N
XLogP1.11
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile (CID 130439463) is 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile is [H]/N=C1\CN(C(=O)c2ccc(C#N)cc2)CCN1C(N)c1nc(C)ns1.
What is the InChIKey of 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile?
The InChIKey is FGVOPZHOZAYDDN-QGOAFFKASA-N. The full InChI is InChI=1S/C16H17N7OS/c1-10-20-15(25-21-10)14(19)23-7-6-22(9-13(23)18)16(24)12-4-2-11(8-17)3-5-12/h2-5,14,18H,6-7,9,19H2,1H3/b18-13+.
What are the key properties of 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile?
4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile has a molecular weight of 355.43 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[amino-(3-methyl-1,2,4-thiadiazol-5-yl)methyl]-3-iminopiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 130439463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).