[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

C20H23N5O2S2 — CID 138380198

IUPAC[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC4CN(Cc5ccns5)CC4(CO)C3)n[nH]2)s1
InChIInChI=1S/C20H23N5O2S2/c1-13-2-3-18(28-13)16-6-17(23-22-16)19(27)25-8-14-7-24(9-15-4-5-21-29-15)10-20(14,11-25)12-26/h2-6,14,26H,7-12H2,1H3,(H,22,23)
InChIKeyRDRLPYXCHZFXKB-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.47
Rot. Bonds5

About [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 138380198) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID138380198
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC4CN(Cc5ccns5)CC4(CO)C3)n[nH]2)s1
InChIInChI=1S/C20H23N5O2S2/c1-13-2-3-18(28-13)16-6-17(23-22-16)19(27)25-8-14-7-24(9-15-4-5-21-29-15)10-20(14,11-25)12-26/h2-6,14,26H,7-12H2,1H3,(H,22,23)
InChIKeyRDRLPYXCHZFXKB-UHFFFAOYSA-N
XLogP2.47
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (CID 138380198) is [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CC4CN(Cc5ccns5)CC4(CO)C3)n[nH]2)s1.
What is the InChIKey of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is RDRLPYXCHZFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-13-2-3-18(28-13)16-6-17(23-22-16)19(27)25-8-14-7-24(9-15-4-5-21-29-15)10-20(14,11-25)12-26/h2-6,14,26H,7-12H2,1H3,(H,22,23).
What are the key properties of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 429.57 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 138380198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).