N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide

C20H26N4O5S3 — CID 39026226

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C20H26N4O5S3/c1-12-6-4-5-9-24(12)32(27,28)16-10-14(7-8-15(16)29-3)18(26)23-20-22-13(2)19(31-20)30-11-17(21)25/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,21,25)(H,22,23,26)/t12-/m1/s1
InChIKeyHEKCIRHAEPGGLJ-GFCCVEGCSA-N
MW498.65 g/mol
LogP2.85
Rot. Bonds8

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 39026226) has the molecular formula C20H26N4O5S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID39026226
Molecular FormulaC20H26N4O5S3
Molecular Weight498.65 g/mol
Exact Mass498.11
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C20H26N4O5S3/c1-12-6-4-5-9-24(12)32(27,28)16-10-14(7-8-15(16)29-3)18(26)23-20-22-13(2)19(31-20)30-11-17(21)25/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,21,25)(H,22,23,26)/t12-/m1/s1
InChIKeyHEKCIRHAEPGGLJ-GFCCVEGCSA-N
XLogP2.85
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7740772
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
N-(4-chlorophenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4794100
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N-(2,3-dimethylphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4799810
4-methoxy-N-(6-methoxy-3-pyridinyl)-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40647113
4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442145
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-[(2-chlorophenyl)methoxy]-3-methoxybenzamide
CID 39024155
4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-quinolin-8-ylbenzamide
CID 41029646
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55480396

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 39026226) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide is COc1ccc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1S(=O)(=O)N1CCCC[C@H]1C.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is HEKCIRHAEPGGLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N4O5S3/c1-12-6-4-5-9-24(12)32(27,28)16-10-14(7-8-15(16)29-3)18(26)23-20-22-13(2)19(31-20)30-11-17(21)25/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2,21,25)(H,22,23,26)/t12-/m1/s1.
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 498.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 39026226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).