5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C22H22N4O4S2 — CID 146529997

IUPAC5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOc1ccc(CNC(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4ncsc4c2)C3)cc1
InChIInChI=1S/C22H22N4O4S2/c1-30-18-4-2-15(3-5-18)9-23-22(27)25-10-16-12-26(13-17(16)11-25)32(28,29)19-6-7-20-21(8-19)31-14-24-20/h2-8,14H,9-13H2,1H3,(H,23,27)
InChIKeyIPGVFCPZWQTPIX-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.83
Rot. Bonds5

About 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146529997) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146529997
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOc1ccc(CNC(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4ncsc4c2)C3)cc1
InChIInChI=1S/C22H22N4O4S2/c1-30-18-4-2-15(3-5-18)9-23-22(27)25-10-16-12-26(13-17(16)11-25)32(28,29)19-6-7-20-21(8-19)31-14-24-20/h2-8,14H,9-13H2,1H3,(H,23,27)
InChIKeyIPGVFCPZWQTPIX-UHFFFAOYSA-N
XLogP2.83
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-6-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601291
[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
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
4-(4-ethoxyphenyl)sulfonyl-N-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 41191852
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 160855051
5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530065
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
CID 167892269
N-[(4-methoxyphenyl)methyl]-6-piperidin-1-ylsulfonylquinazolin-4-amine
CID 155524525
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1250198
N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146529997) is 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is COc1ccc(CNC(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4ncsc4c2)C3)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is IPGVFCPZWQTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-30-18-4-2-15(3-5-18)9-23-22(27)25-10-16-12-26(13-17(16)11-25)32(28,29)19-6-7-20-21(8-19)31-14-24-20/h2-8,14H,9-13H2,1H3,(H,23,27).
What are the key properties of 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146529997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).