N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

C22H28N4O4S2 — CID 20936307

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(-c3cc(C)no3)s2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-17-16-20(30-24-17)21-8-9-22(31-21)32(27,28)23-10-5-11-25-12-14-26(15-13-25)18-6-3-4-7-19(18)29-2/h3-4,6-9,16,23H,5,10-15H2,1-2H3
InChIKeyYDZOXOBKLMSRGV-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.21
Rot. Bonds9

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (PubChem CID 20936307) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
PubChem CID20936307
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(-c3cc(C)no3)s2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-17-16-20(30-24-17)21-8-9-22(31-21)32(27,28)23-10-5-11-25-12-14-26(15-13-25)18-6-3-4-7-19(18)29-2/h3-4,6-9,16,23H,5,10-15H2,1-2H3
InChIKeyYDZOXOBKLMSRGV-UHFFFAOYSA-N
XLogP3.21
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide (CID 20936307) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(-c3cc(C)no3)s2)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
The InChIKey is YDZOXOBKLMSRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-17-16-20(30-24-17)21-8-9-22(31-21)32(27,28)23-10-5-11-25-12-14-26(15-13-25)18-6-3-4-7-19(18)29-2/h3-4,6-9,16,23H,5,10-15H2,1-2H3.
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide has a molecular weight of 476.62 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20936307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).