(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid

C25H28N4O5S — CID 69426482

IUPAC(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid
SMILESC[C@@H](OC1CCC(CNC(=O)c2cccnc2Oc2nsnc2Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C25H28N4O5S/c1-16(25(31)32)33-19-11-9-18(10-12-19)15-27-22(30)20-8-5-13-26-23(20)34-24-21(28-35-29-24)14-17-6-3-2-4-7-17/h2-8,13,16,18-19H,9-12,14-15H2,1H3,(H,27,30)(H,31,32)/t16-,18?,19?/m1/s1
InChIKeySPUMVQOPZGVYFG-IPJUCJBFSA-N
MW496.59 g/mol
LogP4.09
Rot. Bonds10

About (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid

(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid (PubChem CID 69426482) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid
PubChem CID69426482
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid
SMILESC[C@@H](OC1CCC(CNC(=O)c2cccnc2Oc2nsnc2Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C25H28N4O5S/c1-16(25(31)32)33-19-11-9-18(10-12-19)15-27-22(30)20-8-5-13-26-23(20)34-24-21(28-35-29-24)14-17-6-3-2-4-7-17/h2-8,13,16,18-19H,9-12,14-15H2,1H3,(H,27,30)(H,31,32)/t16-,18?,19?/m1/s1
InChIKeySPUMVQOPZGVYFG-IPJUCJBFSA-N
XLogP4.09
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid with MolForge

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Related Compounds

2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 69424601
N-[(4-aminocyclohexyl)methyl]-2-methoxypyridine-3-carboxamide
CID 106124683
N-[(1-benzylpiperidin-4-yl)methyl]-2-methoxypyridine-3-carboxamide
CID 136579147
N-[(4-bromocyclohexyl)methyl]-2-methoxypyridine-3-carboxamide
CID 114148107
2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid
CID 69425998
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid
CID 10180963
2-ethoxy-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyridine-3-carboxamide
CID 94799467
N-(cyclopropylmethyl)-3-propan-2-ylpyridine-2-carboxamide
CID 170671139
N-[[(2S)-oxolan-2-yl]methyl]-2-phenoxypyridine-3-carboxamide
CID 32688545
N-(3-methylbutyl)-2-phenoxypyridine-3-carboxamide
CID 24512570
ethyl 2-[(4-benzyl-1,2,5-oxadiazol-3-yl)oxy]pyridine-3-carboxylate
CID 69206475
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid (CID 69426482) is (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid is C[C@@H](OC1CCC(CNC(=O)c2cccnc2Oc2nsnc2Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid?
The InChIKey is SPUMVQOPZGVYFG-IPJUCJBFSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16(25(31)32)33-19-11-9-18(10-12-19)15-27-22(30)20-8-5-13-26-23(20)34-24-21(28-35-29-24)14-17-6-3-2-4-7-17/h2-8,13,16,18-19H,9-12,14-15H2,1H3,(H,27,30)(H,31,32)/t16-,18?,19?/m1/s1.
What are the key properties of (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid?
(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid has a molecular weight of 496.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid is sourced from PubChem (CID 69426482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).