(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide

C24H26N6O6S2 — CID 175485909

IUPAC(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
SMILESCOc1ccc(C[C@@H](CC(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1OC
InChIInChI=1S/C24H26N6O6S2/c1-35-20-7-6-16(12-21(20)36-2)11-18(13-23(31)28-32)30-15-17(27-29-30)14-26-38(33,34)24-9-8-22(37-24)19-5-3-4-10-25-19/h3-10,12,15,18,26,32H,11,13-14H2,1-2H3,(H,28,31)/t18-/m0/s1
InChIKeyASPFIFSRHJAFPP-SFHVURJKSA-N
MW558.64 g/mol
LogP2.58
Rot. Bonds12

About (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide

(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide (PubChem CID 175485909) has the molecular formula C24H26N6O6S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
PubChem CID175485909
Molecular FormulaC24H26N6O6S2
Molecular Weight558.64 g/mol
Exact Mass558.14
IUPAC Name(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
SMILESCOc1ccc(C[C@@H](CC(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1OC
InChIInChI=1S/C24H26N6O6S2/c1-35-20-7-6-16(12-21(20)36-2)11-18(13-23(31)28-32)30-15-17(27-29-30)14-26-38(33,34)24-9-8-22(37-24)19-5-3-4-10-25-19/h3-10,12,15,18,26,32H,11,13-14H2,1-2H3,(H,28,31)/t18-/m0/s1
InChIKeyASPFIFSRHJAFPP-SFHVURJKSA-N
XLogP2.58
TPSA157.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
CID 174220600
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 175485866
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883532
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883513
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[(1S)-1-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]ethyl]triazol-1-yl]propanoate
CID 176883525
(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 169148420
N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 2812612
4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
CID 174220085
methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
CID 176883517
1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
CID 175485885
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 18931256

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide?
The IUPAC name of (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide (CID 175485909) is (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide.
What is the SMILES notation for (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide?
The canonical SMILES for (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide is COc1ccc(C[C@@H](CC(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1OC.
What is the InChIKey of (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide?
The InChIKey is ASPFIFSRHJAFPP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O6S2/c1-35-20-7-6-16(12-21(20)36-2)11-18(13-23(31)28-32)30-15-17(27-29-30)14-26-38(33,34)24-9-8-22(37-24)19-5-3-4-10-25-19/h3-10,12,15,18,26,32H,11,13-14H2,1-2H3,(H,28,31)/t18-/m0/s1.
What are the key properties of (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide?
(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide has a molecular weight of 558.64 g/mol, XLogP of 2.58, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide is sourced from PubChem (CID 175485909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).