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

C27H34Cl2N6O3S — CID 67506908

IUPAC4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CN(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIInChI=1S/C27H32N6O3S.2ClH/c28-16-20-1-3-21(4-2-20)18-32(25-15-26(29-17-25)27(34)31-13-14-37-19-31)23-9-11-30(12-10-23)22-5-7-24(8-6-22)33(35)36;;/h1-8,23,25-26,29H,9-15,17-19H2;2*1H/t25-,26-;;/m0../s1
InChIKeyWXQZYKVLSFDOBO-HWTGJJCHSA-N
MW593.58 g/mol
LogP4.04
Rot. Bonds7

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

4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride (PubChem CID 67506908) has the molecular formula C27H34Cl2N6O3S and a molecular weight of 593.58 g/mol. Its IUPAC name is 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
PubChem CID67506908
Molecular FormulaC27H34Cl2N6O3S
Molecular Weight593.58 g/mol
Exact Mass592.18
IUPAC Name4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CN(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIInChI=1S/C27H32N6O3S.2ClH/c28-16-20-1-3-21(4-2-20)18-32(25-15-26(29-17-25)27(34)31-13-14-37-19-31)23-9-11-30(12-10-23)22-5-7-24(8-6-22)33(35)36;;/h1-8,23,25-26,29H,9-15,17-19H2;2*1H/t25-,26-;;/m0../s1
InChIKeyWXQZYKVLSFDOBO-HWTGJJCHSA-N
XLogP4.04
TPSA105.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine
CID 19092266
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
[(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
[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 141413532
1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10126986
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
[(2S)-pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;hydrochloride
CID 70088371
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride (CID 67506908) is 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CN(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1.
What is the InChIKey of 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
The InChIKey is WXQZYKVLSFDOBO-HWTGJJCHSA-N. The full InChI is InChI=1S/C27H32N6O3S.2ClH/c28-16-20-1-3-21(4-2-20)18-32(25-15-26(29-17-25)27(34)31-13-14-37-19-31)23-9-11-30(12-10-23)22-5-7-24(8-6-22)33(35)36;;/h1-8,23,25-26,29H,9-15,17-19H2;2*1H/t25-,26-;;/m0../s1.
What are the key properties of 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride?
4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride has a molecular weight of 593.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-nitrophenyl)piperidin-4-yl]-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 67506908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).