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

C22H23N3O2S — CID 166203947

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
SMILESO=C(NCC1CN2CCCC2CO1)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C22H23N3O2S/c26-22(23-12-16-13-25-9-3-5-15(25)14-27-16)18-11-20(21-8-4-10-28-21)24-19-7-2-1-6-17(18)19/h1-2,4,6-8,10-11,15-16H,3,5,9,12-14H2,(H,23,26)
InChIKeyMXTKBMLINIJMLF-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.56
Rot. Bonds4

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 166203947) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID166203947
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
SMILESO=C(NCC1CN2CCCC2CO1)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C22H23N3O2S/c26-22(23-12-16-13-25-9-3-5-15(25)14-27-16)18-11-20(21-8-4-10-28-21)24-19-7-2-1-6-17(18)19/h1-2,4,6-8,10-11,15-16H,3,5,9,12-14H2,(H,23,26)
InChIKeyMXTKBMLINIJMLF-UHFFFAOYSA-N
XLogP3.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-ylmethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 166189128
N-(pyrrolidin-2-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;dihydrochloride
CID 119509830
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
1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 17375034
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 120946099
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-(piperidin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;dihydrochloride
CID 119459873
N-[2-(cyclopropanecarbonylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 32968803
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-thiophen-2-ylpyrazin-2-amine
CID 167851301
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2-phenylethyl)benzamide
CID 52536724
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2395138
1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2S)-2-methyl-3-thiophen-2-ylpropyl]urea
CID 124744508

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)-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 166203947) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-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)-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is O=C(NCC1CN2CCCC2CO1)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is MXTKBMLINIJMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-22(23-12-16-13-25-9-3-5-15(25)14-27-16)18-11-20(21-8-4-10-28-21)24-19-7-2-1-6-17(18)19/h1-2,4,6-8,10-11,15-16H,3,5,9,12-14H2,(H,23,26).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 166203947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).