N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C19H22N4O3S2 — CID 2738608

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(-c4ccon4)s3)cc2)CC1
InChIInChI=1S/C19H22N4O3S2/c1-22-9-11-23(12-10-22)16-4-2-15(3-5-16)14-20-28(24,25)19-7-6-18(27-19)17-8-13-26-21-17/h2-8,13,20H,9-12,14H2,1H3
InChIKeyVUNDFNICBMDHPR-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.63
Rot. Bonds6

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 2738608) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID2738608
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc(-c4ccon4)s3)cc2)CC1
InChIInChI=1S/C19H22N4O3S2/c1-22-9-11-23(12-10-22)16-4-2-15(3-5-16)14-20-28(24,25)19-7-6-18(27-19)17-8-13-26-21-17/h2-8,13,20H,9-12,14H2,1H3
InChIKeyVUNDFNICBMDHPR-UHFFFAOYSA-N
XLogP2.63
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Sulfonamidopyrrolidinone 4d
CID 10623842
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10099638
(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10763804
1-[4-(4-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazin-1-YL)phenyl]ethan-1-one
CID 16025009
1-(2,5-Dimethylphenyl)-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936213
1-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 20936242
N-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(4-methylphenyl)thiophene-2-sulfonamide
CID 20936282
N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359563
1-Phenyl-4-({5-[3-(trifluoromethyl)isoxazol-5-yl]thien-2-yl}sulfonyl)piperazine
CID 2823120
1-(2,5-Dimethylphenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 16025219
1-(4-Fluorophenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl}sulfonyl)piperazine
CID 16025246
5-Isoxazol-3-yl-thiophene-2-sulfonic acid (5-dimethylsulfamoyl-2-methyl-phenyl)-amide
CID 2812460

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 2738608) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is CN1CCN(c2ccc(CNS(=O)(=O)c3ccc(-c4ccon4)s3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is VUNDFNICBMDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-22-9-11-23(12-10-22)16-4-2-15(3-5-16)14-20-28(24,25)19-7-6-18(27-19)17-8-13-26-21-17/h2-8,13,20H,9-12,14H2,1H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 418.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 2738608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).