(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H22N4O2S — CID 97378413

IUPAC(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)N2CCCC2)cs1
InChIInChI=1S/C16H22N4O2S/c1-11-17-12(10-23-11)9-20-13-4-7-19(14(13)8-15(20)21)16(22)18-5-2-3-6-18/h10,13-14H,2-9H2,1H3/t13-,14+/m0/s1
InChIKeyUTAUMLWDQIZDPX-UONOGXRCSA-N
MW334.45 g/mol
LogP1.84
Rot. Bonds2

About (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378413) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378413
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)N2CCCC2)cs1
InChIInChI=1S/C16H22N4O2S/c1-11-17-12(10-23-11)9-20-13-4-7-19(14(13)8-15(20)21)16(22)18-5-2-3-6-18/h10,13-14H,2-9H2,1H3/t13-,14+/m0/s1
InChIKeyUTAUMLWDQIZDPX-UONOGXRCSA-N
XLogP1.84
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378413) is (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)N2CCCC2)cs1.
What is the InChIKey of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is UTAUMLWDQIZDPX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-17-12(10-23-11)9-20-13-4-7-19(14(13)8-15(20)21)16(22)18-5-2-3-6-18/h10,13-14H,2-9H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 334.45 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(pyrrolidine-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).