(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H25N3O2S — CID 72893479

IUPAC(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(Cc3cscn3)C[C@H]1CN(C1CCCCC1)C2
InChIInChI=1S/C17H25N3O2S/c21-16(22)17-10-19(8-14-9-23-12-18-14)6-13(17)7-20(11-17)15-4-2-1-3-5-15/h9,12-13,15H,1-8,10-11H2,(H,21,22)/t13-,17-/m0/s1
InChIKeyWWSNAKWDNHBQRC-GUYCJALGSA-N
MW335.47 g/mol
LogP2.29
Rot. Bonds4

About (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72893479) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72893479
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(Cc3cscn3)C[C@H]1CN(C1CCCCC1)C2
InChIInChI=1S/C17H25N3O2S/c21-16(22)17-10-19(8-14-9-23-12-18-14)6-13(17)7-20(11-17)15-4-2-1-3-5-15/h9,12-13,15H,1-8,10-11H2,(H,21,22)/t13-,17-/m0/s1
InChIKeyWWSNAKWDNHBQRC-GUYCJALGSA-N
XLogP2.29
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-2-(2-methoxyethyl)-5-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72894643
(3aR,6aR)-2-(carboxymethyl)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974690
(3aR,6aR)-5-cyclopentyl-2-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72879394
2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604492
(3aR,6aR)-5-cyclopentyl-2-[(2-hydroxy-6-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50963684
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600
(3aR,6aR)-5-cyclopentyl-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984251
(3aS,6aS)-5-cyclopentyl-2-[(5-methoxy-4-oxo-1H-pyridin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133124582
(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72922961
(3aR,6aR)-2-cyclohexyl-5-(6-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86282900
(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 77094068
(3aS,6aS)-2-cyclopentyl-5-(5-methyl-1H-imidazole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968427

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72893479) is (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CN(Cc3cscn3)C[C@H]1CN(C1CCCCC1)C2.
What is the InChIKey of (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WWSNAKWDNHBQRC-GUYCJALGSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-16(22)17-10-19(8-14-9-23-12-18-14)6-13(17)7-20(11-17)15-4-2-1-3-5-15/h9,12-13,15H,1-8,10-11H2,(H,21,22)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72893479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).