N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide

C20H25N5O4S — CID 166433503

IUPACN-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N=S1(=O)CCCN(C(=O)c2cccc(C3CCOC3)c2)CC1
InChIInChI=1S/C20H25N5O4S/c26-19(12-25-15-21-14-22-25)23-30(28)9-2-6-24(7-10-30)20(27)17-4-1-3-16(11-17)18-5-8-29-13-18/h1,3-4,11,14-15,18H,2,5-10,12-13H2
InChIKeyUMUUZSSCYSMHIO-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.32
Rot. Bonds4

About N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide

N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 166433503) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID166433503
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)N=S1(=O)CCCN(C(=O)c2cccc(C3CCOC3)c2)CC1
InChIInChI=1S/C20H25N5O4S/c26-19(12-25-15-21-14-22-25)23-30(28)9-2-6-24(7-10-30)20(27)17-4-1-3-16(11-17)18-5-8-29-13-18/h1,3-4,11,14-15,18H,2,5-10,12-13H2
InChIKeyUMUUZSSCYSMHIO-UHFFFAOYSA-N
XLogP1.32
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide (CID 166433503) is N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)N=S1(=O)CCCN(C(=O)c2cccc(C3CCOC3)c2)CC1.
What is the InChIKey of N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is UMUUZSSCYSMHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c26-19(12-25-15-21-14-22-25)23-30(28)9-2-6-24(7-10-30)20(27)17-4-1-3-16(11-17)18-5-8-29-13-18/h1,3-4,11,14-15,18H,2,5-10,12-13H2.
What are the key properties of N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide?
N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 431.52 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-4-[3-(oxolan-3-yl)benzoyl]-1,4-thiazepan-1-ylidene]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 166433503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).