1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea

C18H25N3O2S — CID 155502548

IUPAC1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N[C@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c1
InChIInChI=1S/C18H25N3O2S/c1-24-16-4-2-3-13(8-16)19-18(22)20-14-7-15-11-23-17(12-5-6-12)10-21(15)9-14/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3,(H2,19,20,22)/t14-,15-,17-/m0/s1
InChIKeyJFLNZNYQZOWXRW-ZOBUZTSGSA-N
MW347.48 g/mol
LogP2.78
Rot. Bonds4

About 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea

1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 155502548) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID155502548
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N[C@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c1
InChIInChI=1S/C18H25N3O2S/c1-24-16-4-2-3-13(8-16)19-18(22)20-14-7-15-11-23-17(12-5-6-12)10-21(15)9-14/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3,(H2,19,20,22)/t14-,15-,17-/m0/s1
InChIKeyJFLNZNYQZOWXRW-ZOBUZTSGSA-N
XLogP2.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea with MolForge

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Related Compounds

1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methoxyphenyl)urea
CID 154817545
1-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-phenylurea
CID 154818688
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-chloro-4-fluorophenyl)urea
CID 155501113
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-fluorophenyl)urea
CID 154820568
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155497943
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylbenzamide
CID 155504487
1-[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3-methylsulfanylphenyl)urea
CID 162807850
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-hydroxyphenyl)acetamide
CID 155496203
N-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-chlorobenzamide
CID 155506929

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea (CID 155502548) is 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)N[C@H]2C[C@H]3CO[C@H](C4CC4)CN3C2)c1.
What is the InChIKey of 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is JFLNZNYQZOWXRW-ZOBUZTSGSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24-16-4-2-3-13(8-16)19-18(22)20-14-7-15-11-23-17(12-5-6-12)10-21(15)9-14/h2-4,8,12,14-15,17H,5-7,9-11H2,1H3,(H2,19,20,22)/t14-,15-,17-/m0/s1.
What are the key properties of 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea?
1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 347.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 155502548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).