N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide

C18H24N4O2S — CID 45178943

IUPACN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCCCCC1CN(CCNC(=O)c2cnsn2)Cc2ccccc2O1
InChIInChI=1S/C18H24N4O2S/c1-2-3-7-15-13-22(12-14-6-4-5-8-17(14)24-15)10-9-19-18(23)16-11-20-25-21-16/h4-6,8,11,15H,2-3,7,9-10,12-13H2,1H3,(H,19,23)
InChIKeyUCAFYZYITYVANB-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.72
Rot. Bonds7

About N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide

N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 45178943) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID45178943
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCCCCC1CN(CCNC(=O)c2cnsn2)Cc2ccccc2O1
InChIInChI=1S/C18H24N4O2S/c1-2-3-7-15-13-22(12-14-6-4-5-8-17(14)24-15)10-9-19-18(23)16-11-20-25-21-16/h4-6,8,11,15H,2-3,7,9-10,12-13H2,1H3,(H,19,23)
InChIKeyUCAFYZYITYVANB-UHFFFAOYSA-N
XLogP2.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide (CID 45178943) is N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide is CCCCC1CN(CCNC(=O)c2cnsn2)Cc2ccccc2O1.
What is the InChIKey of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is UCAFYZYITYVANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-3-7-15-13-22(12-14-6-4-5-8-17(14)24-15)10-9-19-18(23)16-11-20-25-21-16/h4-6,8,11,15H,2-3,7,9-10,12-13H2,1H3,(H,19,23).
What are the key properties of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide?
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 45178943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).