methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate

C31H38ClN5O4S — CID 15940349

IUPACmethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1
InChIInChI=1S/C31H38ClN5O4S/c1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4/h5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40)/t21-/m1/s1
InChIKeyITKXZBFSSMJGQT-OAQYLSRUSA-N
MW612.20 g/mol
LogP5.91
Rot. Bonds10

About methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate

methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (PubChem CID 15940349) has the molecular formula C31H38ClN5O4S and a molecular weight of 612.20 g/mol. Its IUPAC name is methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
PubChem CID15940349
Molecular FormulaC31H38ClN5O4S
Molecular Weight612.20 g/mol
Exact Mass611.23
IUPAC Namemethyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1
InChIInChI=1S/C31H38ClN5O4S/c1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4/h5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40)/t21-/m1/s1
InChIKeyITKXZBFSSMJGQT-OAQYLSRUSA-N
XLogP5.91
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.20
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate 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 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The IUPAC name of methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (CID 15940349) is methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)c1.
What is the InChIKey of methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The InChIKey is ITKXZBFSSMJGQT-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H38ClN5O4S/c1-20-16-27(32)34-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-23-11-15-42-19-23)31(40)35-25-7-5-6-24(17-25)30(39)41-4/h5-7,11,15-17,19,21,26H,8-10,12-14,18H2,1-4H3,(H,33,38)(H,35,40)/t21-/m1/s1.
What are the key properties of methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate has a molecular weight of 612.20 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 15940349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).