methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate

C22H23N5O3S — CID 118175279

IUPACmethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H23N5O3S/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
InChIKeySOHRJERCVHLDPL-HZPDHXFCSA-N
MW437.53 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate

methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 118175279) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
PubChem CID118175279
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Namemethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H23N5O3S/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
InChIKeySOHRJERCVHLDPL-HZPDHXFCSA-N
XLogP3.23
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate (CID 118175279) is methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate is COC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is SOHRJERCVHLDPL-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate?
methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 118175279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).