N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride

C18H26Cl2N6O2S — CID 67507311

IUPACN-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCC(=O)N(CCNc1ccc(C#N)cn1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.Cl.Cl
InChIInChI=1S/C18H24N6O2S.2ClH/c1-13(25)24(5-4-20-17-3-2-14(9-19)10-22-17)15-8-16(21-11-15)18(26)23-6-7-27-12-23;;/h2-3,10,15-16,21H,4-8,11-12H2,1H3,(H,20,22);2*1H/t15-,16-;;/m0../s1
InChIKeyXCUTVKDLPANWAP-SXBSVMRRSA-N
MW461.42 g/mol
LogP1.32
Rot. Bonds6

About N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride

N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride (PubChem CID 67507311) has the molecular formula C18H26Cl2N6O2S and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride
PubChem CID67507311
Molecular FormulaC18H26Cl2N6O2S
Molecular Weight461.42 g/mol
Exact Mass460.12
IUPAC NameN-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCC(=O)N(CCNc1ccc(C#N)cn1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.Cl.Cl
InChIInChI=1S/C18H24N6O2S.2ClH/c1-13(25)24(5-4-20-17-3-2-14(9-19)10-22-17)15-8-16(21-11-15)18(26)23-6-7-27-12-23;;/h2-3,10,15-16,21H,4-8,11-12H2,1H3,(H,20,22);2*1H/t15-,16-;;/m0../s1
InChIKeyXCUTVKDLPANWAP-SXBSVMRRSA-N
XLogP1.32
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67507671
4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride
CID 22028784
tert-butyl N-[3-[(5-cyano-2-pyridinyl)amino]propyl]-N-cyclopropylcarbamate
CID 60502996
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 115576194
6-[2-[[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
CID 91182310
6-[(3-oxo-3-piperidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 112685210
6-[2-[[2-(2-cyanoazetidin-1-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
CID 66895451
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
CID 66559376
1-[2-[(5-cyano-2-pyridinyl)amino]ethyl-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]oxyethyl acetate
CID 10180967
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
6-[2-[ethyl(2-hydroxyethyl)amino]ethylamino]pyridine-3-carbonitrile
CID 133480172
tert-butyl N-[1-[(5-cyano-2-pyridinyl)amino]-2-methylpropan-2-yl]carbamate
CID 71985351

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
The IUPAC name of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride (CID 67507311) is N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride is CC(=O)N(CCNc1ccc(C#N)cn1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.Cl.Cl.
What is the InChIKey of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
The InChIKey is XCUTVKDLPANWAP-SXBSVMRRSA-N. The full InChI is InChI=1S/C18H24N6O2S.2ClH/c1-13(25)24(5-4-20-17-3-2-14(9-19)10-22-17)15-8-16(21-11-15)18(26)23-6-7-27-12-23;;/h2-3,10,15-16,21H,4-8,11-12H2,1H3,(H,20,22);2*1H/t15-,16-;;/m0../s1.
What are the key properties of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride has a molecular weight of 461.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride is sourced from PubChem (CID 67507311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).