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

C17H20N2O2S — CID 90629477

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H20N2O2S/c1-12-16(13(2)21-18-12)17(20)19-9-8-15(22-11-10-19)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
InChIKeyMSGMGMIWBOMMQQ-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.61
Rot. Bonds2

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

(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 90629477) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID90629477
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H20N2O2S/c1-12-16(13(2)21-18-12)17(20)19-9-8-15(22-11-10-19)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
InChIKeyMSGMGMIWBOMMQQ-UHFFFAOYSA-N
XLogP3.61
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
CID 122329180
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608578
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903755
(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 90629503
1-benzothiophen-2-yl-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884152
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]methanone
CID 163347120
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220087
(3,5-dimethyl-1,2-oxazol-4-yl)-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 121191533
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carbonitrile
CID 49063486

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 90629477) is (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is MSGMGMIWBOMMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-16(13(2)21-18-12)17(20)19-9-8-15(22-11-10-19)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90629477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).