methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

C25H27N3O4S2 — CID 45166333

IUPACmethyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2
InChIInChI=1S/C25H27N3O4S2/c1-31-25(30)20-5-2-3-9-27(20)14-17-7-8-21-18(13-17)15-28(10-11-32-21)24(29)19-16-34-23(26-19)22-6-4-12-33-22/h4,6-8,12-13,16,20H,2-3,5,9-11,14-15H2,1H3
InChIKeyNUMMHHGAEZROGR-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.43
Rot. Bonds5

About methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (PubChem CID 45166333) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
PubChem CID45166333
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Namemethyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2
InChIInChI=1S/C25H27N3O4S2/c1-31-25(30)20-5-2-3-9-27(20)14-17-7-8-21-18(13-17)15-28(10-11-32-21)24(29)19-16-34-23(26-19)22-6-4-12-33-22/h4,6-8,12-13,16,20H,2-3,5,9-11,14-15H2,1H3
InChIKeyNUMMHHGAEZROGR-UHFFFAOYSA-N
XLogP4.43
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (CID 45166333) is methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1csc(-c3cccs3)n1)CCO2.
What is the InChIKey of methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The InChIKey is NUMMHHGAEZROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-31-25(30)20-5-2-3-9-27(20)14-17-7-8-21-18(13-17)15-28(10-11-32-21)24(29)19-16-34-23(26-19)22-6-4-12-33-22/h4,6-8,12-13,16,20H,2-3,5,9-11,14-15H2,1H3.
What are the key properties of methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 45166333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).