(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone

C19H22N2O2S — CID 90631273

IUPAC(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1ccccc1C1CCN(C(=O)c2cc(C3CC3)on2)CCS1
InChIInChI=1S/C19H22N2O2S/c1-13-4-2-3-5-15(13)18-8-9-21(10-11-24-18)19(22)16-12-17(23-20-16)14-6-7-14/h2-5,12,14,18H,6-11H2,1H3
InChIKeyUJNRXOMLFGYEEP-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.18
Rot. Bonds3

About (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone

(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90631273) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90631273
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1ccccc1C1CCN(C(=O)c2cc(C3CC3)on2)CCS1
InChIInChI=1S/C19H22N2O2S/c1-13-4-2-3-5-15(13)18-8-9-21(10-11-24-18)19(22)16-12-17(23-20-16)14-6-7-14/h2-5,12,14,18H,6-11H2,1H3
InChIKeyUJNRXOMLFGYEEP-UHFFFAOYSA-N
XLogP4.18
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632827
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 90631069
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878776
N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121163717
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methyl-4-phenylpiperidin-1-yl)methanone
CID 119042881
(5-cyclopropyl-1,2-oxazol-3-yl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331727
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 71805699

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone (CID 90631273) is (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone is Cc1ccccc1C1CCN(C(=O)c2cc(C3CC3)on2)CCS1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is UJNRXOMLFGYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13-4-2-3-5-15(13)18-8-9-21(10-11-24-18)19(22)16-12-17(23-20-16)14-6-7-14/h2-5,12,14,18H,6-11H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 342.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90631273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).