[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol

C19H21N5O4S2 — CID 146530078

IUPAC[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol
SMILESCc1cc(CNC(O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4ncsc4c2)C3)no1
InChIInChI=1S/C19H21N5O4S2/c1-12-4-15(22-28-12)6-20-19(25)23-7-13-9-24(10-14(13)8-23)30(26,27)16-2-3-17-18(5-16)29-11-21-17/h2-5,11,19-20,25H,6-10H2,1H3
InChIKeyRFYDNRWQZLKMAU-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.27
Rot. Bonds6

About [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol

[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol (PubChem CID 146530078) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol
PubChem CID146530078
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol
SMILESCc1cc(CNC(O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4ncsc4c2)C3)no1
InChIInChI=1S/C19H21N5O4S2/c1-12-4-15(22-28-12)6-20-19(25)23-7-13-9-24(10-14(13)8-23)30(26,27)16-2-3-17-18(5-16)29-11-21-17/h2-5,11,19-20,25H,6-10H2,1H3
InChIKeyRFYDNRWQZLKMAU-UHFFFAOYSA-N
XLogP1.27
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530108
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238441
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 47728452
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
CID 89236543
N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-1,3-benzothiazole-6-carbohydrazide
CID 16813997
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
CID 167892269
1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601291
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236770
2-(1,3-benzothiazol-6-ylsulfonyl)-2-methylpropanamide
CID 91193579
N-(1,3-benzothiazol-6-ylsulfonyl)-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 59339452
4-(diethylsulfamoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47728458
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-propan-2-ylurea
CID 110747518

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol?
The IUPAC name of [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol (CID 146530078) is [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol.
What is the SMILES notation for [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol?
The canonical SMILES for [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol is Cc1cc(CNC(O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4ncsc4c2)C3)no1.
What is the InChIKey of [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol?
The InChIKey is RFYDNRWQZLKMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-12-4-15(22-28-12)6-20-19(25)23-7-13-9-24(10-14(13)8-23)30(26,27)16-2-3-17-18(5-16)29-11-21-17/h2-5,11,19-20,25H,6-10H2,1H3.
What are the key properties of [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol?
[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol has a molecular weight of 447.54 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol is sourced from PubChem (CID 146530078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).