methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate

C20H26ClN7O4S — CID 46882906

IUPACmethyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate
SMILESCOC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H26ClN7O4S/c1-32-20(31)25-28(11-19(30)27-13-33-12-16(27)8-22)15-4-6-26(7-5-15)10-18(29)24-17-3-2-14(21)9-23-17/h2-3,9,15-16H,4-7,10-13H2,1H3,(H,25,31)(H,23,24,29)/t16-/m1/s1
InChIKeyRBBRUHFDPGHAQQ-MRXNPFEDSA-N
MW495.99 g/mol
LogP1.14
Rot. Bonds7

About methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate

methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate (PubChem CID 46882906) has the molecular formula C20H26ClN7O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate
PubChem CID46882906
Molecular FormulaC20H26ClN7O4S
Molecular Weight495.99 g/mol
Exact Mass495.15
IUPAC Namemethyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate
SMILESCOC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H26ClN7O4S/c1-32-20(31)25-28(11-19(30)27-13-33-12-16(27)8-22)15-4-6-26(7-5-15)10-18(29)24-17-3-2-14(21)9-23-17/h2-3,9,15-16H,4-7,10-13H2,1H3,(H,25,31)(H,23,24,29)/t16-/m1/s1
InChIKeyRBBRUHFDPGHAQQ-MRXNPFEDSA-N
XLogP1.14
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate 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 N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate?
The IUPAC name of methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate (CID 46882906) is methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate.
What is the SMILES notation for methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate?
The canonical SMILES for methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate is COC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate?
The InChIKey is RBBRUHFDPGHAQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26ClN7O4S/c1-32-20(31)25-28(11-19(30)27-13-33-12-16(27)8-22)15-4-6-26(7-5-15)10-18(29)24-17-3-2-14(21)9-23-17/h2-3,9,15-16H,4-7,10-13H2,1H3,(H,25,31)(H,23,24,29)/t16-/m1/s1.
What are the key properties of methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate?
methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate has a molecular weight of 495.99 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]carbamate is sourced from PubChem (CID 46882906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).