[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride

C18H27Cl3N4OS — CID 67506436

IUPAC[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](N2CCN(c3ccccc3Cl)CC2)CN1)N1CCSC1
InChIInChI=1S/C18H25ClN4OS.2ClH/c19-15-3-1-2-4-17(15)22-7-5-21(6-8-22)14-11-16(20-12-14)18(24)23-9-10-25-13-23;;/h1-4,14,16,20H,5-13H2;2*1H/t14-,16-;;/m0../s1
InChIKeyBACLQKSPMIAIGO-UQUANJBCSA-N
MW453.87 g/mol
LogP2.57
Rot. Bonds3

About [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride

[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride (PubChem CID 67506436) has the molecular formula C18H27Cl3N4OS and a molecular weight of 453.87 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
PubChem CID67506436
Molecular FormulaC18H27Cl3N4OS
Molecular Weight453.87 g/mol
Exact Mass452.10
IUPAC Name[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1C[C@H](N2CCN(c3ccccc3Cl)CC2)CN1)N1CCSC1
InChIInChI=1S/C18H25ClN4OS.2ClH/c19-15-3-1-2-4-17(15)22-7-5-21(6-8-22)14-11-16(20-12-14)18(24)23-9-10-25-13-23;;/h1-4,14,16,20H,5-13H2;2*1H/t14-,16-;;/m0../s1
InChIKeyBACLQKSPMIAIGO-UQUANJBCSA-N
XLogP2.57
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;trihydrochloride
CID 67506395
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
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 22028905
[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507386
methyl 4-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline-2-carboxylate;trihydrochloride
CID 67508184
[(2S,4S)-4-[4-(N-methylanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507419
[(2S,4S)-4-(4-pyrimidin-2-ylpiperidin-1-yl)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506731
[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507555
[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-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 141413532
[(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
3-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21029510

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The IUPAC name of [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride (CID 67506436) is [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride.
What is the SMILES notation for [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The canonical SMILES for [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1C[C@H](N2CCN(c3ccccc3Cl)CC2)CN1)N1CCSC1.
What is the InChIKey of [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
The InChIKey is BACLQKSPMIAIGO-UQUANJBCSA-N. The full InChI is InChI=1S/C18H25ClN4OS.2ClH/c19-15-3-1-2-4-17(15)22-7-5-21(6-8-22)14-11-16(20-12-14)18(24)23-9-10-25-13-23;;/h1-4,14,16,20H,5-13H2;2*1H/t14-,16-;;/m0../s1.
What are the key properties of [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride?
[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride has a molecular weight of 453.87 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride is sourced from PubChem (CID 67506436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).