4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile

C18H19N3OS — CID 7747009

IUPAC4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
SMILESCC(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCCCS3)cc1
InChIInChI=1S/C18H19N3OS/c1-12(2)13-5-7-14(8-6-13)16-15(11-19)17(22)21-9-3-4-10-23-18(21)20-16/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyMRLPBITVZOZEQT-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.79
Rot. Bonds2

About 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile

4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile (PubChem CID 7747009) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
PubChem CID7747009
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile
SMILESCC(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCCCS3)cc1
InChIInChI=1S/C18H19N3OS/c1-12(2)13-5-7-14(8-6-13)16-15(11-19)17(22)21-9-3-4-10-23-18(21)20-16/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyMRLPBITVZOZEQT-UHFFFAOYSA-N
XLogP3.79
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile?
The IUPAC name of 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile (CID 7747009) is 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile.
What is the SMILES notation for 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile?
The canonical SMILES for 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile is CC(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCCCS3)cc1.
What is the InChIKey of 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile?
The InChIKey is MRLPBITVZOZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12(2)13-5-7-14(8-6-13)16-15(11-19)17(22)21-9-3-4-10-23-18(21)20-16/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile?
4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile has a molecular weight of 325.44 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]thiazepine-3-carbonitrile is sourced from PubChem (CID 7747009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).