N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide

C16H17N3O4 — CID 128974107

IUPACN-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)c1cccc2c1OCO2
InChIInChI=1S/C16H17N3O4/c1-19-7-6-17-15(19)14-11(5-8-21-14)18-16(20)10-3-2-4-12-13(10)23-9-22-12/h2-4,6-7,11,14H,5,8-9H2,1H3,(H,18,20)/t11-,14-/m0/s1
InChIKeySTTLNFYEMKUSQJ-FZMZJTMJSA-N
MW315.33 g/mol
LogP1.41
Rot. Bonds3

About N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide

N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide (PubChem CID 128974107) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide
PubChem CID128974107
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NC(=O)c1cccc2c1OCO2
InChIInChI=1S/C16H17N3O4/c1-19-7-6-17-15(19)14-11(5-8-21-14)18-16(20)10-3-2-4-12-13(10)23-9-22-12/h2-4,6-7,11,14H,5,8-9H2,1H3,(H,18,20)/t11-,14-/m0/s1
InChIKeySTTLNFYEMKUSQJ-FZMZJTMJSA-N
XLogP1.41
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-N-(1,3-benzodioxol-4-ylmethyl)-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 128980221
1-cyclopropyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]pyrrole-2-carboxamide
CID 128968417
4-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]pyrimidine-2-carboxamide
CID 154738095
5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 128973427
2,6-dimethyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]pyrimidine-4-carboxamide
CID 128986079
1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120878288
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cycloheptene-1-carboxamide
CID 128989683
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 128986100
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxane-2-carboxamide
CID 128970459
1-[(2R)-4-(dimethylamino)butan-2-yl]-3-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]urea
CID 129475001
2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole
CID 154762091
3-fluoro-4-methoxy-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]benzamide
CID 128972203

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide (CID 128974107) is N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide is Cn1ccnc1[C@H]1OCC[C@@H]1NC(=O)c1cccc2c1OCO2.
What is the InChIKey of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is STTLNFYEMKUSQJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-19-7-6-17-15(19)14-11(5-8-21-14)18-16(20)10-3-2-4-12-13(10)23-9-22-12/h2-4,6-7,11,14H,5,8-9H2,1H3,(H,18,20)/t11-,14-/m0/s1.
What are the key properties of N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide?
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 128974107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).