[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride

C15H20Cl2N4OS — CID 120657233

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)N3C[C@H]4CNC[C@H]4C3)c2)cs1.Cl.Cl
InChIInChI=1S/C15H18N4OS.2ClH/c1-9-18-14(8-21-9)10-2-13(17-5-10)15(20)19-6-11-3-16-4-12(11)7-19;;/h2,5,8,11-12,16-17H,3-4,6-7H2,1H3;2*1H/t11-,12+;;
InChIKeyTYTYBKDRBPCCJK-FYPKGCJUSA-N
MW375.33 g/mol
LogP2.58
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride (PubChem CID 120657233) has the molecular formula C15H20Cl2N4OS and a molecular weight of 375.33 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride
PubChem CID120657233
Molecular FormulaC15H20Cl2N4OS
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)N3C[C@H]4CNC[C@H]4C3)c2)cs1.Cl.Cl
InChIInChI=1S/C15H18N4OS.2ClH/c1-9-18-14(8-21-9)10-2-13(17-5-10)15(20)19-6-11-3-16-4-12(11)7-19;;/h2,5,8,11-12,16-17H,3-4,6-7H2,1H3;2*1H/t11-,12+;;
InChIKeyTYTYBKDRBPCCJK-FYPKGCJUSA-N
XLogP2.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 35815183
(3-hydroxypiperidin-1-yl)-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 43393894
(2-methylpiperazin-1-yl)-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride
CID 119470551
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 114679778
1-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
CID 16780162
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 120749964
[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 43422248
4-(2-methyl-1,3-thiazol-4-yl)-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119450224
[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 95306572
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 61410786
[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 166244792
[4-(2-cyclopropyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 35618751

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride (CID 120657233) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride is Cc1nc(-c2c[nH]c(C(=O)N3C[C@H]4CNC[C@H]4C3)c2)cs1.Cl.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride?
The InChIKey is TYTYBKDRBPCCJK-FYPKGCJUSA-N. The full InChI is InChI=1S/C15H18N4OS.2ClH/c1-9-18-14(8-21-9)10-2-13(17-5-10)15(20)19-6-11-3-16-4-12(11)7-19;;/h2,5,8,11-12,16-17H,3-4,6-7H2,1H3;2*1H/t11-,12+;;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride has a molecular weight of 375.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 120657233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).