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;hydrochloride

C20H27Cl2N7O4S — CID 46882905

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;hydrochloride
SMILESCOC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl
InChIInChI=1S/C20H26ClN7O4S.ClH/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);1H/t16-;/m1./s1
InChIKeyFCAHRXIMXYGFJA-PKLMIRHRSA-N
MW532.45 g/mol
LogP1.56
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;hydrochloride

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;hydrochloride (PubChem CID 46882905) has the molecular formula C20H27Cl2N7O4S and a molecular weight of 532.45 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;hydrochloride.

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;hydrochloride
PubChem CID46882905
Molecular FormulaC20H27Cl2N7O4S
Molecular Weight532.45 g/mol
Exact Mass531.12
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;hydrochloride
SMILESCOC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl
InChIInChI=1S/C20H26ClN7O4S.ClH/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);1H/t16-;/m1./s1
InChIKeyFCAHRXIMXYGFJA-PKLMIRHRSA-N
XLogP1.56
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 51.56
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 46882905) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl.
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;hydrochloride?
The InChIKey is FCAHRXIMXYGFJA-PKLMIRHRSA-N. The full InChI is InChI=1S/C20H26ClN7O4S.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 532.45 g/mol, XLogP of 1.56, 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;hydrochloride is sourced from PubChem (CID 46882905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).