N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride

C20H29Cl2N7O2S — CID 46882903

IUPACN-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride
SMILESCCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl
InChIInChI=1S/C20H28ClN7O2S.ClH/c1-2-24-28(12-20(30)27-14-31-13-17(27)9-22)16-5-7-26(8-6-16)11-19(29)25-18-4-3-15(21)10-23-18;/h3-4,10,16-17,24H,2,5-8,11-14H2,1H3,(H,23,25,29);1H/t17-;/m1./s1
InChIKeyJWTBOZOCGYDIFZ-UNTBIKODSA-N
MW502.47 g/mol
LogP1.81
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride

N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride (PubChem CID 46882903) has the molecular formula C20H29Cl2N7O2S and a molecular weight of 502.47 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride
PubChem CID46882903
Molecular FormulaC20H29Cl2N7O2S
Molecular Weight502.47 g/mol
Exact Mass501.15
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride
SMILESCCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl
InChIInChI=1S/C20H28ClN7O2S.ClH/c1-2-24-28(12-20(30)27-14-31-13-17(27)9-22)16-5-7-26(8-6-16)11-19(29)25-18-4-3-15(21)10-23-18;/h3-4,10,16-17,24H,2,5-8,11-14H2,1H3,(H,23,25,29);1H/t17-;/m1./s1
InChIKeyJWTBOZOCGYDIFZ-UNTBIKODSA-N
XLogP1.81
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride (CID 46882903) is N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride is CCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is JWTBOZOCGYDIFZ-UNTBIKODSA-N. The full InChI is InChI=1S/C20H28ClN7O2S.ClH/c1-2-24-28(12-20(30)27-14-31-13-17(27)9-22)16-5-7-26(8-6-16)11-19(29)25-18-4-3-15(21)10-23-18;/h3-4,10,16-17,24H,2,5-8,11-14H2,1H3,(H,23,25,29);1H/t17-;/m1./s1.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride?
N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 502.47 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-(ethylamino)amino]piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 46882903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).