N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide

C14H19BrN2O2S — CID 79963945

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CN3CCCC3CO2)sc1Br
InChIInChI=1S/C14H19BrN2O2S/c1-9-5-12(20-13(9)15)14(18)16-6-11-7-17-4-2-3-10(17)8-19-11/h5,10-11H,2-4,6-8H2,1H3,(H,16,18)
InChIKeyRQBMYVBJZZDMHN-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.41
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide (PubChem CID 79963945) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide
PubChem CID79963945
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC2CN3CCCC3CO2)sc1Br
InChIInChI=1S/C14H19BrN2O2S/c1-9-5-12(20-13(9)15)14(18)16-6-11-7-17-4-2-3-10(17)8-19-11/h5,10-11H,2-4,6-8H2,1H3,(H,16,18)
InChIKeyRQBMYVBJZZDMHN-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide with MolForge

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Related Compounds

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632
N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide
CID 98854201
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
CID 103956793
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethylbenzamide
CID 94822361
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-5-bromopyridine-3-carboxamide
CID 79071244
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyridine-4-carboxamide
CID 49097696
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-propan-2-ylbenzamide
CID 94824932
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide (CID 79963945) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCC2CN3CCCC3CO2)sc1Br.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide?
The InChIKey is RQBMYVBJZZDMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-9-5-12(20-13(9)15)14(18)16-6-11-7-17-4-2-3-10(17)8-19-11/h5,10-11H,2-4,6-8H2,1H3,(H,16,18).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide has a molecular weight of 359.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromo-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79963945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).