2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

C24H27N3O2S2 — CID 45171197

IUPAC2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
SMILESCc1ccc2c(c1)CN(CC(=O)NCc1nc3c(s1)CCCC3)CC(c1ccsc1)O2
InChIInChI=1S/C24H27N3O2S2/c1-16-6-7-20-18(10-16)12-27(13-21(29-20)17-8-9-30-15-17)14-23(28)25-11-24-26-19-4-2-3-5-22(19)31-24/h6-10,15,21H,2-5,11-14H2,1H3,(H,25,28)
InChIKeyCVROIUKBZSTYAH-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.64
Rot. Bonds5

About 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide (PubChem CID 45171197) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
PubChem CID45171197
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC Name2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
SMILESCc1ccc2c(c1)CN(CC(=O)NCc1nc3c(s1)CCCC3)CC(c1ccsc1)O2
InChIInChI=1S/C24H27N3O2S2/c1-16-6-7-20-18(10-16)12-27(13-21(29-20)17-8-9-30-15-17)14-23(28)25-11-24-26-19-4-2-3-5-22(19)31-24/h6-10,15,21H,2-5,11-14H2,1H3,(H,25,28)
InChIKeyCVROIUKBZSTYAH-UHFFFAOYSA-N
XLogP4.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide (CID 45171197) is 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide is Cc1ccc2c(c1)CN(CC(=O)NCc1nc3c(s1)CCCC3)CC(c1ccsc1)O2.
What is the InChIKey of 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide?
The InChIKey is CVROIUKBZSTYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-16-6-7-20-18(10-16)12-27(13-21(29-20)17-8-9-30-15-17)14-23(28)25-11-24-26-19-4-2-3-5-22(19)31-24/h6-10,15,21H,2-5,11-14H2,1H3,(H,25,28).
What are the key properties of 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide?
2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 45171197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).