(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone

C20H19N3O2S — CID 90629503

IUPAC(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccnc2)on1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O2S/c24-20(17-13-18(25-22-17)16-7-4-9-21-14-16)23-10-8-19(26-12-11-23)15-5-2-1-3-6-15/h1-7,9,13-14,19H,8,10-12H2
InChIKeyCBKZSOAHQRVABI-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.06
Rot. Bonds3

About (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone

(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone (PubChem CID 90629503) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
PubChem CID90629503
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccnc2)on1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H19N3O2S/c24-20(17-13-18(25-22-17)16-7-4-9-21-14-16)23-10-8-19(26-12-11-23)15-5-2-1-3-6-15/h1-7,9,13-14,19H,8,10-12H2
InChIKeyCBKZSOAHQRVABI-UHFFFAOYSA-N
XLogP4.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone (CID 90629503) is (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2cccnc2)on1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is CBKZSOAHQRVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-20(17-13-18(25-22-17)16-7-4-9-21-14-16)23-10-8-19(26-12-11-23)15-5-2-1-3-6-15/h1-7,9,13-14,19H,8,10-12H2.
What are the key properties of (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 365.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 90629503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).