tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate

C34H42Cl2N4O3S — CID 58006821

IUPACtert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H42Cl2N4O3S/c1-8-39(26-17-19-38(20-18-26)32(42)43-33(4,5)6)30(41)28-27(21(2)3)40-29(22-9-13-24(35)14-10-22)34(7,37-31(40)44-28)23-11-15-25(36)16-12-23/h9-16,21,26,29H,8,17-20H2,1-7H3/t29-,34+/m1/s1
InChIKeyGSASMSWDESQFQL-SJHOIFEDSA-N
MW657.71 g/mol
LogP8.48
Rot. Bonds6

About tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate

tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate (PubChem CID 58006821) has the molecular formula C34H42Cl2N4O3S and a molecular weight of 657.71 g/mol. Its IUPAC name is tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate
PubChem CID58006821
Molecular FormulaC34H42Cl2N4O3S
Molecular Weight657.71 g/mol
Exact Mass656.24
IUPAC Nametert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H42Cl2N4O3S/c1-8-39(26-17-19-38(20-18-26)32(42)43-33(4,5)6)30(41)28-27(21(2)3)40-29(22-9-13-24(35)14-10-22)34(7,37-31(40)44-28)23-11-15-25(36)16-12-23/h9-16,21,26,29H,8,17-20H2,1-7H3/t29-,34+/m1/s1
InChIKeyGSASMSWDESQFQL-SJHOIFEDSA-N
XLogP8.48
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate (CID 58006821) is tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate?
The InChIKey is GSASMSWDESQFQL-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H42Cl2N4O3S/c1-8-39(26-17-19-38(20-18-26)32(42)43-33(4,5)6)30(41)28-27(21(2)3)40-29(22-9-13-24(35)14-10-22)34(7,37-31(40)44-28)23-11-15-25(36)16-12-23/h9-16,21,26,29H,8,17-20H2,1-7H3/t29-,34+/m1/s1.
What are the key properties of tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate?
tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate has a molecular weight of 657.71 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58006821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).