4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one

C31H33Cl2N5O3S — CID 24968161

IUPAC4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCNC(=O)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C31H33Cl2N5O3S/c1-18(2)25-26(29(41)37-15-4-5-23(37)28(40)36-16-14-34-24(39)17-36)42-30-35-31(3,20-8-12-22(33)13-9-20)27(38(25)30)19-6-10-21(32)11-7-19/h6-13,18,23,27H,4-5,14-17H2,1-3H3,(H,34,39)/t23-,27+,31-/m0/s1
InChIKeyUEMGJRGTHRSVAZ-HJASLDBZSA-N
MW626.61 g/mol
LogP5.19
Rot. Bonds5

About 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one

4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one (PubChem CID 24968161) has the molecular formula C31H33Cl2N5O3S and a molecular weight of 626.61 g/mol. Its IUPAC name is 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one
PubChem CID24968161
Molecular FormulaC31H33Cl2N5O3S
Molecular Weight626.61 g/mol
Exact Mass625.17
IUPAC Name4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one
SMILESCC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCNC(=O)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C31H33Cl2N5O3S/c1-18(2)25-26(29(41)37-15-4-5-23(37)28(40)36-16-14-34-24(39)17-36)42-30-35-31(3,20-8-12-22(33)13-9-20)27(38(25)30)19-6-10-21(32)11-7-19/h6-13,18,23,27H,4-5,14-17H2,1-3H3,(H,34,39)/t23-,27+,31-/m0/s1
InChIKeyUEMGJRGTHRSVAZ-HJASLDBZSA-N
XLogP5.19
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one (CID 24968161) is 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one is CC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCNC(=O)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one?
The InChIKey is UEMGJRGTHRSVAZ-HJASLDBZSA-N. The full InChI is InChI=1S/C31H33Cl2N5O3S/c1-18(2)25-26(29(41)37-15-4-5-23(37)28(40)36-16-14-34-24(39)17-36)42-30-35-31(3,20-8-12-22(33)13-9-20)27(38(25)30)19-6-10-21(32)11-7-19/h6-13,18,23,27H,4-5,14-17H2,1-3H3,(H,34,39)/t23-,27+,31-/m0/s1.
What are the key properties of 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one?
4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one has a molecular weight of 626.61 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidine-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 24968161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).