3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea

C16H25N3O2S — CID 97420519

IUPAC3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
SMILESCc1ccc(CN2C[C@@H]3COC[C@]3(CNC(=O)N(C)C)C2)s1
InChIInChI=1S/C16H25N3O2S/c1-12-4-5-14(22-12)7-19-6-13-8-21-11-16(13,10-19)9-17-15(20)18(2)3/h4-5,13H,6-11H2,1-3H3,(H,17,20)/t13-,16+/m1/s1
InChIKeyUSAXNHOEUZFPHU-CJNGLKHVSA-N
MW323.46 g/mol
LogP1.78
Rot. Bonds4

About 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea

3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea (PubChem CID 97420519) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
PubChem CID97420519
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
SMILESCc1ccc(CN2C[C@@H]3COC[C@]3(CNC(=O)N(C)C)C2)s1
InChIInChI=1S/C16H25N3O2S/c1-12-4-5-14(22-12)7-19-6-13-8-21-11-16(13,10-19)9-17-15(20)18(2)3/h4-5,13H,6-11H2,1-3H3,(H,17,20)/t13-,16+/m1/s1
InChIKeyUSAXNHOEUZFPHU-CJNGLKHVSA-N
XLogP1.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155835430
3-[[(3aR,6aR)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420518
3-[[(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420527
N-[[(3aS,6aS)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 124781236
(3aS,6aR)-3a-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97475850
N-[[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 97420725
N-[[(3aR,6aR)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide
CID 97420640
N-[[(3aS,6aS)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 124835176
2-[(3aR,6aS)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide
CID 124807506
N-[[(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,3-thiazole-4-carboxamide
CID 97420717
N-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide
CID 97420641
N-[[(3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155831643

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea (CID 97420519) is 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea is Cc1ccc(CN2C[C@@H]3COC[C@]3(CNC(=O)N(C)C)C2)s1.
What is the InChIKey of 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
The InChIKey is USAXNHOEUZFPHU-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-12-4-5-14(22-12)7-19-6-13-8-21-11-16(13,10-19)9-17-15(20)18(2)3/h4-5,13H,6-11H2,1-3H3,(H,17,20)/t13-,16+/m1/s1.
What are the key properties of 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea?
3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea has a molecular weight of 323.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 97420519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).