3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide

C20H23N3O4S — CID 166433579

IUPAC3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide
SMILESCc1ccc(C(=O)N=S2(=O)CCCN(C(=O)C3=CCCCO3)CC2)cc1C#N
InChIInChI=1S/C20H23N3O4S/c1-15-6-7-16(13-17(15)14-21)19(24)22-28(26)11-4-8-23(9-12-28)20(25)18-5-2-3-10-27-18/h5-7,13H,2-4,8-12H2,1H3
InChIKeyASQCFAZHRSONGM-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.40
Rot. Bonds2

About 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide

3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide (PubChem CID 166433579) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide
PubChem CID166433579
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide
SMILESCc1ccc(C(=O)N=S2(=O)CCCN(C(=O)C3=CCCCO3)CC2)cc1C#N
InChIInChI=1S/C20H23N3O4S/c1-15-6-7-16(13-17(15)14-21)19(24)22-28(26)11-4-8-23(9-12-28)20(25)18-5-2-3-10-27-18/h5-7,13H,2-4,8-12H2,1H3
InChIKeyASQCFAZHRSONGM-UHFFFAOYSA-N
XLogP2.40
TPSA99.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide?
The IUPAC name of 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide (CID 166433579) is 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide.
What is the SMILES notation for 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide?
The canonical SMILES for 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide is Cc1ccc(C(=O)N=S2(=O)CCCN(C(=O)C3=CCCCO3)CC2)cc1C#N.
What is the InChIKey of 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide?
The InChIKey is ASQCFAZHRSONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-6-7-16(13-17(15)14-21)19(24)22-28(26)11-4-8-23(9-12-28)20(25)18-5-2-3-10-27-18/h5-7,13H,2-4,8-12H2,1H3.
What are the key properties of 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide?
3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-(3,4-dihydro-2H-pyran-6-carbonyl)-1-oxo-1,4-thiazepan-1-ylidene]-4-methylbenzamide is sourced from PubChem (CID 166433579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).