4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride

C19H28Cl2N4OS — CID 67507671

IUPAC4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
SMILESCCCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-2-7-22(13-16-5-3-15(11-20)4-6-16)17-10-18(21-12-17)19(24)23-8-9-25-14-23;;/h3-6,17-18,21H,2,7-10,12-14H2,1H3;2*1H/t17-,18-;;/m0../s1
InChIKeyRMWRVWNPQPZUIE-MPGISEFESA-N
MW431.43 g/mol
LogP2.88
Rot. Bonds6

About 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride

4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride (PubChem CID 67507671) has the molecular formula C19H28Cl2N4OS and a molecular weight of 431.43 g/mol. Its IUPAC name is 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
PubChem CID67507671
Molecular FormulaC19H28Cl2N4OS
Molecular Weight431.43 g/mol
Exact Mass430.14
IUPAC Name4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
SMILESCCCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-2-7-22(13-16-5-3-15(11-20)4-6-16)17-10-18(21-12-17)19(24)23-8-9-25-14-23;;/h3-6,17-18,21H,2,7-10,12-14H2,1H3;2*1H/t17-,18-;;/m0../s1
InChIKeyRMWRVWNPQPZUIE-MPGISEFESA-N
XLogP2.88
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
CID 67506908
4-[2-(4-cyanophenyl)-2-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]ethyl]benzonitrile;dihydrochloride
CID 22028784
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-N-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 67507311
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzoxazole-5-carbonitrile
CID 66559376
2-(dipropylamino)-N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]propanamide
CID 69240639
[(2S,4S)-4-[4-(N-methylanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507419
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54871079
3-(4-methoxyphenyl)-N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]propanamide
CID 69240975
3-(4-methoxyphenyl)-N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]propanamide
CID 69240971
[(2S)-pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;hydrochloride
CID 70088371
[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506436

Frequently Asked Questions

What is the IUPAC name of 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride (CID 67507671) is 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride is CCCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1.Cl.Cl.
What is the InChIKey of 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
The InChIKey is RMWRVWNPQPZUIE-MPGISEFESA-N. The full InChI is InChI=1S/C19H26N4OS.2ClH/c1-2-7-22(13-16-5-3-15(11-20)4-6-16)17-10-18(21-12-17)19(24)23-8-9-25-14-23;;/h3-6,17-18,21H,2,7-10,12-14H2,1H3;2*1H/t17-,18-;;/m0../s1.
What are the key properties of 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride has a molecular weight of 431.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propyl-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 67507671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).