N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide

C21H25N3O2S — CID 120655851

IUPACN-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C21H25N3O2S/c1-13(2)14-3-5-15(6-4-14)19(25)23-20-18(7-8-27-20)21(26)24-11-16-9-22-10-17(16)12-24/h3-8,13,16-17,22H,9-12H2,1-2H3,(H,23,25)/t16-,17+
InChIKeyQQTBGQXXMLCYAN-CALCHBBNSA-N
MW383.52 g/mol
LogP3.42
Rot. Bonds4

About N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide

N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide (PubChem CID 120655851) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide
PubChem CID120655851
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C21H25N3O2S/c1-13(2)14-3-5-15(6-4-14)19(25)23-20-18(7-8-27-20)21(26)24-11-16-9-22-10-17(16)12-24/h3-8,13,16-17,22H,9-12H2,1-2H3,(H,23,25)/t16-,17+
InChIKeyQQTBGQXXMLCYAN-CALCHBBNSA-N
XLogP3.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide (CID 120655851) is N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide?
The InChIKey is QQTBGQXXMLCYAN-CALCHBBNSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13(2)14-3-5-15(6-4-14)19(25)23-20-18(7-8-27-20)21(26)24-11-16-9-22-10-17(16)12-24/h3-8,13,16-17,22H,9-12H2,1-2H3,(H,23,25)/t16-,17+.
What are the key properties of N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide?
N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide has a molecular weight of 383.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]thiophen-2-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 120655851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).