4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C18H19N3O2S2 — CID 56738140

IUPAC4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(Cc2nnc(C)s2)CCO3)s1
InChIInChI=1S/C18H19N3O2S2/c1-11-3-4-16(24-11)13-7-14-9-21(10-17-20-19-12(2)25-17)5-6-23-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3
InChIKeyXMTBGZQYFVOPIW-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.98
Rot. Bonds3

About 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56738140) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56738140
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(Cc2nnc(C)s2)CCO3)s1
InChIInChI=1S/C18H19N3O2S2/c1-11-3-4-16(24-11)13-7-14-9-21(10-17-20-19-12(2)25-17)5-6-23-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3
InChIKeyXMTBGZQYFVOPIW-UHFFFAOYSA-N
XLogP3.98
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95205840
7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride
CID 154892009
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
(2S)-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylbutan-1-one
CID 95228854
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892
1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
CID 56751039
4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56719362
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
CID 95201616
4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708295
4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42429926
methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
CID 95227535

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56738140) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccc(-c2cc(O)c3c(c2)CN(Cc2nnc(C)s2)CCO3)s1.
What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is XMTBGZQYFVOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11-3-4-16(24-11)13-7-14-9-21(10-17-20-19-12(2)25-17)5-6-23-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3.
What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 373.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56738140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).