N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide

C26H31N3O3S2 — CID 150098922

IUPACN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide
SMILESCCCC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)cc2)CC1
InChIInChI=1S/C26H31N3O3S2/c1-4-5-20-12-14-29(15-13-20)34(31,32)22-10-8-21(9-11-22)25(30)28-26-27-24(17-33-26)23-16-18(2)6-7-19(23)3/h6-11,16-17,20H,4-5,12-15H2,1-3H3,(H,27,28,30)
InChIKeyDUVFEKPKFDDQFE-UHFFFAOYSA-N
MW497.69 g/mol
LogP5.88
Rot. Bonds7

About N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 150098922) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide
PubChem CID150098922
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide
SMILESCCCC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)cc2)CC1
InChIInChI=1S/C26H31N3O3S2/c1-4-5-20-12-14-29(15-13-20)34(31,32)22-10-8-21(9-11-22)25(30)28-26-27-24(17-33-26)23-16-18(2)6-7-19(23)3/h6-11,16-17,20H,4-5,12-15H2,1-3H3,(H,27,28,30)
InChIKeyDUVFEKPKFDDQFE-UHFFFAOYSA-N
XLogP5.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide (CID 150098922) is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide is CCCC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)cc2)CC1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is DUVFEKPKFDDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-4-5-20-12-14-29(15-13-20)34(31,32)22-10-8-21(9-11-22)25(30)28-26-27-24(17-33-26)23-16-18(2)6-7-19(23)3/h6-11,16-17,20H,4-5,12-15H2,1-3H3,(H,27,28,30).
What are the key properties of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide?
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 497.69 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-propylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 150098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).