methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate

C24H29N3O5S — CID 46615540

IUPACmethyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CC(C(=O)N3CCCCC3)Oc3ccccc32)sc(C)c1C
InChIInChI=1S/C24H29N3O5S/c1-15-16(2)33-22(21(15)24(30)31-3)25-20(28)14-27-13-19(23(29)26-11-7-4-8-12-26)32-18-10-6-5-9-17(18)27/h5-6,9-10,19H,4,7-8,11-14H2,1-3H3,(H,25,28)
InChIKeyYKCFPMNIXDIEDV-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.37
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 46615540) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID46615540
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CC(C(=O)N3CCCCC3)Oc3ccccc32)sc(C)c1C
InChIInChI=1S/C24H29N3O5S/c1-15-16(2)33-22(21(15)24(30)31-3)25-20(28)14-27-13-19(23(29)26-11-7-4-8-12-26)32-18-10-6-5-9-17(18)27/h5-6,9-10,19H,4,7-8,11-14H2,1-3H3,(H,25,28)
InChIKeyYKCFPMNIXDIEDV-UHFFFAOYSA-N
XLogP3.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46615212
propan-2-yl 4-[[2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 25359537
N-(2,5-dimethoxyphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25359216
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
N-(2-chloro-4,6-dimethylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25392602
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate (CID 46615540) is methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CC(C(=O)N3CCCCC3)Oc3ccccc32)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YKCFPMNIXDIEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15-16(2)33-22(21(15)24(30)31-3)25-20(28)14-27-13-19(23(29)26-11-7-4-8-12-26)32-18-10-6-5-9-17(18)27/h5-6,9-10,19H,4,7-8,11-14H2,1-3H3,(H,25,28).
What are the key properties of methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 46615540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).