1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C20H21N5O5S2 — CID 55469802

IUPAC1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O5S2/c1-13-5-6-14(9-17(13)25(27)28)16-12-31-20(21-16)22-19(26)18-10-15(11-23(18)2)32(29,30)24-7-3-4-8-24/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22,26)
InChIKeyROJPHKIHTOLLBE-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.40
Rot. Bonds6

About 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 55469802) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID55469802
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O5S2/c1-13-5-6-14(9-17(13)25(27)28)16-12-31-20(21-16)22-19(26)18-10-15(11-23(18)2)32(29,30)24-7-3-4-8-24/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22,26)
InChIKeyROJPHKIHTOLLBE-UHFFFAOYSA-N
XLogP3.40
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24657670
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 31847845
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27897743
3-(dimethylsulfamoyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55468913
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55722629
5-(tert-butylsulfamoyl)-2-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469346
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55334199
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 55469802) is 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is ROJPHKIHTOLLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-13-5-6-14(9-17(13)25(27)28)16-12-31-20(21-16)22-19(26)18-10-15(11-23(18)2)32(29,30)24-7-3-4-8-24/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22,26).
What are the key properties of 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 55469802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).