1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

C18H21N3O4 — CID 97262251

IUPAC1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESC[C@H](NC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccon1
InChIInChI=1S/C18H21N3O4/c1-12(14-7-10-23-21-14)19-17(22)20-13-5-6-15-16(11-13)25-18(24-15)8-3-2-4-9-18/h5-7,10-12H,2-4,8-9H2,1H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyRSNWTPFRFBZFAP-LBPRGKRZSA-N
MW343.38 g/mol
LogP3.99
Rot. Bonds3

About 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (PubChem CID 97262251) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.

Molecular Properties

Compound Name1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
PubChem CID97262251
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESC[C@H](NC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccon1
InChIInChI=1S/C18H21N3O4/c1-12(14-7-10-23-21-14)19-17(22)20-13-5-6-15-16(11-13)25-18(24-15)8-3-2-4-9-18/h5-7,10-12H,2-4,8-9H2,1H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyRSNWTPFRFBZFAP-LBPRGKRZSA-N
XLogP3.99
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695744
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
N-[1-oxo-1-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propan-2-yl]furan-3-carboxamide
CID 55831241
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
2-[[(1R)-1-phenylethyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9248531
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644241
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
2-[1-(5-methylfuran-2-yl)ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 112798600
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
1-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 56586887

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The IUPAC name of 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (CID 97262251) is 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.
What is the SMILES notation for 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The canonical SMILES for 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is C[C@H](NC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccon1.
What is the InChIKey of 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The InChIKey is RSNWTPFRFBZFAP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(14-7-10-23-21-14)19-17(22)20-13-5-6-15-16(11-13)25-18(24-15)8-3-2-4-9-18/h5-7,10-12H,2-4,8-9H2,1H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea has a molecular weight of 343.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is sourced from PubChem (CID 97262251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).