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

C17H27N3O2S — CID 124744508

IUPAC1-[[(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
SMILESC[C@H](CNC(=O)NC[C@H]1CN2CCC[C@H]2CO1)Cc1cccs1
InChIInChI=1S/C17H27N3O2S/c1-13(8-16-5-3-7-23-16)9-18-17(21)19-10-15-11-20-6-2-4-14(20)12-22-15/h3,5,7,13-15H,2,4,6,8-12H2,1H3,(H2,18,19,21)/t13-,14-,15-/m0/s1
InChIKeyZZIVDJLXJQQPGF-KKUMJFAQSA-N
MW337.49 g/mol
LogP2.09
Rot. Bonds6

About 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

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 (PubChem CID 124744508) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID124744508
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[[(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
SMILESC[C@H](CNC(=O)NC[C@H]1CN2CCC[C@H]2CO1)Cc1cccs1
InChIInChI=1S/C17H27N3O2S/c1-13(8-16-5-3-7-23-16)9-18-17(21)19-10-15-11-20-6-2-4-14(20)12-22-15/h3,5,7,13-15H,2,4,6,8-12H2,1H3,(H2,18,19,21)/t13-,14-,15-/m0/s1
InChIKeyZZIVDJLXJQQPGF-KKUMJFAQSA-N
XLogP2.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
CID 124865770
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012040
1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 71990557
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-thiophen-2-ylquinoline-4-carboxamide
CID 166203947
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
CID 71990268
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-methylbutanamide
CID 80545100
(3S)-3-(dimethylamino)-N-[(2S)-2-methyl-3-thiophen-2-ylpropyl]piperidine-1-carboxamide
CID 95967512
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(benzimidazol-1-yl)urea
CID 56801825
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
CID 107711061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CNC(=O)NC[C@H]1CN2CCC[C@H]2CO1)Cc1cccs1.
What is the InChIKey of 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?
The InChIKey is ZZIVDJLXJQQPGF-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(8-16-5-3-7-23-16)9-18-17(21)19-10-15-11-20-6-2-4-14(20)12-22-15/h3,5,7,13-15H,2,4,6,8-12H2,1H3,(H2,18,19,21)/t13-,14-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 337.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124744508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).