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

C21H25N3O3S2 — CID 53057168

IUPAC2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1sc(C)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1-c1ccno1
InChIInChI=1S/C21H25N3O3S2/c1-14-9-12-24(13-10-14)18-6-4-17(5-7-18)23-29(25,26)21-16(3)28-15(2)20(21)19-8-11-22-27-19/h4-8,11,14,23H,9-10,12-13H2,1-3H3
InChIKeyHBHKSCNKSUCRDK-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.06
Rot. Bonds5

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

2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide (PubChem CID 53057168) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
PubChem CID53057168
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
SMILESCc1sc(C)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1-c1ccno1
InChIInChI=1S/C21H25N3O3S2/c1-14-9-12-24(13-10-14)18-6-4-17(5-7-18)23-29(25,26)21-16(3)28-15(2)20(21)19-8-11-22-27-19/h4-8,11,14,23H,9-10,12-13H2,1-3H3
InChIKeyHBHKSCNKSUCRDK-UHFFFAOYSA-N
XLogP5.06
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]benzenesulfonamide
CID 18197748
N-(4-fluorophenyl)-2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53057200
4-[[4-(4-methylpiperidin-1-yl)phenyl]sulfamoyl]benzoic acid
CID 25358953
1-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]methanesulfonamide
CID 63665951
2,3,4,5,6-pentamethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3703667
N-(4-methylphenyl)-N'-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986754
N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2-thiazole-5-carboxamide
CID 110692228
3,5-dimethyl-N-[4-(3-methylpiperidin-1-yl)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985603
3,5-dimethyl-N-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]-1H-pyrazole-4-sulfonamide
CID 113024918
N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 110288099
N-(4-methoxyphenyl)-2-methyl-5-(1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53079438
N-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methanesulfonamide
CID 113024878

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The IUPAC name of 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide (CID 53057168) is 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide is Cc1sc(C)c(S(=O)(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1-c1ccno1.
What is the InChIKey of 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide?
The InChIKey is HBHKSCNKSUCRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14-9-12-24(13-10-14)18-6-4-17(5-7-18)23-29(25,26)21-16(3)28-15(2)20(21)19-8-11-22-27-19/h4-8,11,14,23H,9-10,12-13H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide?
2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide has a molecular weight of 431.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-(1,2-oxazol-5-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 53057168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).