N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C24H23N3O4S2 — CID 25188505

IUPACN-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)oc2c1
InChIInChI=1S/C24H23N3O4S2/c1-16-4-9-20-21(15-16)31-24(26-20)18-5-7-19(8-6-18)25-23(28)17-10-12-27(13-11-17)33(29,30)22-3-2-14-32-22/h2-9,14-15,17H,10-13H2,1H3,(H,25,28)
InChIKeyAEFGIHSBBMCCBV-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.90
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25188505) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25188505
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC NameN-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)oc2c1
InChIInChI=1S/C24H23N3O4S2/c1-16-4-9-20-21(15-16)31-24(26-20)18-5-7-19(8-6-18)25-23(28)17-10-12-27(13-11-17)33(29,30)22-3-2-14-32-22/h2-9,14-15,17H,10-13H2,1H3,(H,25,28)
InChIKeyAEFGIHSBBMCCBV-UHFFFAOYSA-N
XLogP4.90
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25188505) is N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)oc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is AEFGIHSBBMCCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-16-4-9-20-21(15-16)31-24(26-20)18-5-7-19(8-6-18)25-23(28)17-10-12-27(13-11-17)33(29,30)22-3-2-14-32-22/h2-9,14-15,17H,10-13H2,1H3,(H,25,28).
What are the key properties of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25188505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).