3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide

C22H26N4O2S — CID 45165970

IUPAC3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)n(C)n1
InChIInChI=1S/C22H26N4O2S/c1-3-18-12-19(25(2)24-18)22(27)23-9-10-26-13-16-6-4-5-7-20(16)28-21(14-26)17-8-11-29-15-17/h4-8,11-12,15,21H,3,9-10,13-14H2,1-2H3,(H,23,27)
InChIKeyLAQVRCMAAAHGFJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.41
Rot. Bonds6

About 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide

3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 45165970) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide
PubChem CID45165970
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)n(C)n1
InChIInChI=1S/C22H26N4O2S/c1-3-18-12-19(25(2)24-18)22(27)23-9-10-26-13-16-6-4-5-7-20(16)28-21(14-26)17-8-11-29-15-17/h4-8,11-12,15,21H,3,9-10,13-14H2,1-2H3,(H,23,27)
InChIKeyLAQVRCMAAAHGFJ-UHFFFAOYSA-N
XLogP3.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide (CID 45165970) is 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide is CCc1cc(C(=O)NCCN2Cc3ccccc3OC(c3ccsc3)C2)n(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is LAQVRCMAAAHGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-18-12-19(25(2)24-18)22(27)23-9-10-26-13-16-6-4-5-7-20(16)28-21(14-26)17-8-11-29-15-17/h4-8,11-12,15,21H,3,9-10,13-14H2,1-2H3,(H,23,27).
What are the key properties of 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide?
3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 45165970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).