1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C14H21N3O5S — CID 97258269

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1cc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)on1
InChIInChI=1S/C14H21N3O5S/c1-10-7-13(22-16-10)15-14(18)17(8-12-3-2-5-21-12)11-4-6-23(19,20)9-11/h7,11-12H,2-6,8-9H2,1H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyPAOOYTVLUFRLBJ-RYUDHWBXSA-N
MW343.41 g/mol
LogP1.18
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 97258269) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID97258269
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1cc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)on1
InChIInChI=1S/C14H21N3O5S/c1-10-7-13(22-16-10)15-14(18)17(8-12-3-2-5-21-12)11-4-6-23(19,20)9-11/h7,11-12H,2-6,8-9H2,1H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyPAOOYTVLUFRLBJ-RYUDHWBXSA-N
XLogP1.18
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
2-[methyl(oxan-2-ylmethyl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 86825120
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 51937465
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
2-[1-(2-chlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 78826405
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 97258269) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1cc(NC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)on1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is PAOOYTVLUFRLBJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-10-7-13(22-16-10)15-14(18)17(8-12-3-2-5-21-12)11-4-6-23(19,20)9-11/h7,11-12H,2-6,8-9H2,1H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 343.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97258269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).