5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride

C18H27Cl4N5O3S — CID 67506869

IUPAC5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c(Cl)c1
InChIInChI=1S/C18H24ClN5O3S.3ClH/c19-14-7-12(18(26)27)9-21-16(14)23-3-1-22(2-4-23)13-8-15(20-10-13)17(25)24-5-6-28-11-24;;;/h7,9,13,15,20H,1-6,8,10-11H2,(H,26,27);3*1H/t13-,15-;;;/m0.../s1
InChIKeyOWBVIEIHSBVMQF-ARASBNDYSA-N
MW535.33 g/mol
LogP2.08
Rot. Bonds4

About 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride

5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride (PubChem CID 67506869) has the molecular formula C18H27Cl4N5O3S and a molecular weight of 535.33 g/mol. Its IUPAC name is 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride
PubChem CID67506869
Molecular FormulaC18H27Cl4N5O3S
Molecular Weight535.33 g/mol
Exact Mass533.06
IUPAC Name5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)c1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c(Cl)c1
InChIInChI=1S/C18H24ClN5O3S.3ClH/c19-14-7-12(18(26)27)9-21-16(14)23-3-1-22(2-4-23)13-8-15(20-10-13)17(25)24-5-6-28-11-24;;;/h7,9,13,15,20H,1-6,8,10-11H2,(H,26,27);3*1H/t13-,15-;;;/m0.../s1
InChIKeyOWBVIEIHSBVMQF-ARASBNDYSA-N
XLogP2.08
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506436
[(2S,4S)-4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 67506395
[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507386
[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506731
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 22028937
[(2S,4S)-4-[4-[2,6-bis(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 87425807
5-chloro-6-(1,4-thiazepan-4-yl)pyridine-3-carboxylic acid
CID 61419163
[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507555
methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride
CID 67508184
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 22028905
[(2S,4S)-4-[4-(N-methylanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507419
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 22028904

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride?
The IUPAC name of 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride (CID 67506869) is 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride.
What is the SMILES notation for 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride?
The canonical SMILES for 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)c1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride?
The InChIKey is OWBVIEIHSBVMQF-ARASBNDYSA-N. The full InChI is InChI=1S/C18H24ClN5O3S.3ClH/c19-14-7-12(18(26)27)9-21-16(14)23-3-1-22(2-4-23)13-8-15(20-10-13)17(25)24-5-6-28-11-24;;;/h7,9,13,15,20H,1-6,8,10-11H2,(H,26,27);3*1H/t13-,15-;;;/m0.../s1.
What are the key properties of 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride?
5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride has a molecular weight of 535.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid;trihydrochloride is sourced from PubChem (CID 67506869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).