(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone

C13H13N3O2S — CID 136522412

IUPAC(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
SMILESCC1COc2ccccc2CN1C(=O)c1csnn1
InChIInChI=1S/C13H13N3O2S/c1-9-7-18-12-5-3-2-4-10(12)6-16(9)13(17)11-8-19-15-14-11/h2-5,8-9H,6-7H2,1H3
InChIKeyFOYRIJJASPWBIR-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.96
Rot. Bonds1

About (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone

(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone (PubChem CID 136522412) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
PubChem CID136522412
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
SMILESCC1COc2ccccc2CN1C(=O)c1csnn1
InChIInChI=1S/C13H13N3O2S/c1-9-7-18-12-5-3-2-4-10(12)6-16(9)13(17)11-8-19-15-14-11/h2-5,8-9H,6-7H2,1H3
InChIKeyFOYRIJJASPWBIR-UHFFFAOYSA-N
XLogP1.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110234913
[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone
CID 129359138
[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808107
N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 136564580
2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 136541072
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
CID 75453686
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone (CID 136522412) is (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone is CC1COc2ccccc2CN1C(=O)c1csnn1.
What is the InChIKey of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is FOYRIJJASPWBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-18-12-5-3-2-4-10(12)6-16(9)13(17)11-8-19-15-14-11/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone?
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 275.33 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 136522412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).