tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate

C30H36ClN6O3S+ — CID 91342588

IUPACtert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate
SMILESCc1cc(N2CCN([N@@+]34C=CC=C3C(C(=O)OC(C)(C)C)=C(C(=O)N3CCSC3)C4)CC2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C30H36ClN6O3S/c1-21-18-26(36(32-21)23-9-7-22(31)8-10-23)33-11-13-35(14-12-33)37-16-5-6-25(37)27(29(39)40-30(2,3)4)24(19-37)28(38)34-15-17-41-20-34/h5-10,16,18H,11-15,17,19-20H2,1-4H3/q+1/t37-/m1/s1
InChIKeyAUOAHYANWPPLSE-DIPNUNPCSA-N
MW596.18 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate

tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate (PubChem CID 91342588) has the molecular formula C30H36ClN6O3S+ and a molecular weight of 596.18 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate
PubChem CID91342588
Molecular FormulaC30H36ClN6O3S+
Molecular Weight596.18 g/mol
Exact Mass595.23
IUPAC Nametert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate
SMILESCc1cc(N2CCN([N@@+]34C=CC=C3C(C(=O)OC(C)(C)C)=C(C(=O)N3CCSC3)C4)CC2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C30H36ClN6O3S/c1-21-18-26(36(32-21)23-9-7-22(31)8-10-23)33-11-13-35(14-12-33)37-16-5-6-25(37)27(29(39)40-30(2,3)4)24(19-37)28(38)34-15-17-41-20-34/h5-10,16,18H,11-15,17,19-20H2,1-4H3/q+1/t37-/m1/s1
InChIKeyAUOAHYANWPPLSE-DIPNUNPCSA-N
XLogP4.28
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
[(4S)-4-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 87828014
2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
CID 23139585
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 171380701
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 22028937
1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 130387978
[(4S)-4-[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]-3H-pyrrolizin-4-ium-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 90928413
[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 59054425
1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone
CID 90047635
[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] acetate
CID 121015739
tert-butyl 1-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 150162213
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 90972119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate (CID 91342588) is tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate is Cc1cc(N2CCN([N@@+]34C=CC=C3C(C(=O)OC(C)(C)C)=C(C(=O)N3CCSC3)C4)CC2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?
The InChIKey is AUOAHYANWPPLSE-DIPNUNPCSA-N. The full InChI is InChI=1S/C30H36ClN6O3S/c1-21-18-26(36(32-21)23-9-7-22(31)8-10-23)33-11-13-35(14-12-33)37-16-5-6-25(37)27(29(39)40-30(2,3)4)24(19-37)28(38)34-15-17-41-20-34/h5-10,16,18H,11-15,17,19-20H2,1-4H3/q+1/t37-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate?
tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate has a molecular weight of 596.18 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)-3H-pyrrolizin-4-ium-1-carboxylate is sourced from PubChem (CID 91342588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).