(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H19N3O3S — CID 120682522

IUPAC(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19N3O3S/c22-15(21-9-12-4-3-6-18(12,11-21)17(23)24)8-13-10-25-16(20-13)14-5-1-2-7-19-14/h1-2,5,7,10,12H,3-4,6,8-9,11H2,(H,23,24)/t12-,18+/m0/s1
InChIKeyXZJVDXSCKIDXRW-KPZWWZAWSA-N
MW357.44 g/mol
LogP2.46
Rot. Bonds4

About (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682522) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682522
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19N3O3S/c22-15(21-9-12-4-3-6-18(12,11-21)17(23)24)8-13-10-25-16(20-13)14-5-1-2-7-19-14/h1-2,5,7,10,12H,3-4,6,8-9,11H2,(H,23,24)/t12-,18+/m0/s1
InChIKeyXZJVDXSCKIDXRW-KPZWWZAWSA-N
XLogP2.46
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682522) is (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Cc1csc(-c2ccccn2)n1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XZJVDXSCKIDXRW-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-15(21-9-12-4-3-6-18(12,11-21)17(23)24)8-13-10-25-16(20-13)14-5-1-2-7-19-14/h1-2,5,7,10,12H,3-4,6,8-9,11H2,(H,23,24)/t12-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 357.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).