1-[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-1-yl]ethanone

C33H37Cl2N5O3S — CID 44608832

IUPAC1-[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-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1
InChIInChI=1S/C33H37Cl2N5O3S/c1-20(2)27-28(31(43)39-15-5-6-26(39)30(42)38-18-16-37(17-19-38)21(3)41)44-32-36-33(4,23-9-13-25(35)14-10-23)29(40(27)32)22-7-11-24(34)12-8-22/h7-14,20,26,29H,5-6,15-19H2,1-4H3/t26-,29+,33-/m0/s1
InChIKeySNGGTAQSKGYQSR-NEUJRDPRSA-N
MW654.66 g/mol
LogP5.92
Rot. Bonds5

About 1-[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-1-yl]ethanone

1-[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-1-yl]ethanone (PubChem CID 44608832) has the molecular formula C33H37Cl2N5O3S and a molecular weight of 654.66 g/mol. Its IUPAC name is 1-[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-1-yl]ethanone.

Molecular Properties

Compound Name1-[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-1-yl]ethanone
PubChem CID44608832
Molecular FormulaC33H37Cl2N5O3S
Molecular Weight654.66 g/mol
Exact Mass653.20
IUPAC Name1-[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-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1
InChIInChI=1S/C33H37Cl2N5O3S/c1-20(2)27-28(31(43)39-15-5-6-26(39)30(42)38-18-16-37(17-19-38)21(3)41)44-32-36-33(4,23-9-13-25(35)14-10-23)29(40(27)32)22-7-11-24(34)12-8-22/h7-14,20,26,29H,5-6,15-19H2,1-4H3/t26-,29+,33-/m0/s1
InChIKeySNGGTAQSKGYQSR-NEUJRDPRSA-N
XLogP5.92
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[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-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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-1-yl]ethanone?
The IUPAC name of 1-[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-1-yl]ethanone (CID 44608832) is 1-[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-1-yl]ethanone.
What is the SMILES notation for 1-[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-1-yl]ethanone?
The canonical SMILES for 1-[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-1-yl]ethanone is CC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)CC1.
What is the InChIKey of 1-[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-1-yl]ethanone?
The InChIKey is SNGGTAQSKGYQSR-NEUJRDPRSA-N. The full InChI is InChI=1S/C33H37Cl2N5O3S/c1-20(2)27-28(31(43)39-15-5-6-26(39)30(42)38-18-16-37(17-19-38)21(3)41)44-32-36-33(4,23-9-13-25(35)14-10-23)29(40(27)32)22-7-11-24(34)12-8-22/h7-14,20,26,29H,5-6,15-19H2,1-4H3/t26-,29+,33-/m0/s1.
What are the key properties of 1-[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-1-yl]ethanone?
1-[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-1-yl]ethanone has a molecular weight of 654.66 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-1-yl]ethanone is sourced from PubChem (CID 44608832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).