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

C33H42Cl2N4O3S — CID 143692253

IUPACtert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)C1SC2=NC(C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C1C(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H42Cl2N4O3S/c1-8-38(25-17-18-37(19-25)31(41)42-32(4,5)6)29(40)27-26(20(2)3)39-28(21-9-13-23(34)14-10-21)33(7,36-30(39)43-27)22-11-15-24(35)16-12-22/h9-16,20,25-28H,8,17-19H2,1-7H3/t25?,26?,27?,28-,33?/m1/s1
InChIKeyBDTLOKXULDKEJC-YLVJMHGSSA-N
MW645.70 g/mol
LogP7.62
Rot. Bonds6

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

tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate (PubChem CID 143692253) has the molecular formula C33H42Cl2N4O3S and a molecular weight of 645.70 g/mol. Its IUPAC name is tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate
PubChem CID143692253
Molecular FormulaC33H42Cl2N4O3S
Molecular Weight645.70 g/mol
Exact Mass644.24
IUPAC Nametert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate
SMILESCCN(C(=O)C1SC2=NC(C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C1C(C)C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H42Cl2N4O3S/c1-8-38(25-17-18-37(19-25)31(41)42-32(4,5)6)29(40)27-26(20(2)3)39-28(21-9-13-23(34)14-10-21)33(7,36-30(39)43-27)22-11-15-24(35)16-12-22/h9-16,20,25-28H,8,17-19H2,1-7H3/t25?,26?,27?,28-,33?/m1/s1
InChIKeyBDTLOKXULDKEJC-YLVJMHGSSA-N
XLogP7.62
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2R,3S,5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 78225573
(3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid
CID 68807243
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 68804600
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpiperidin-4-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007339
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide;(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid;tert-butyl (3S,4S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]-4-triethylsilyloxypyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-(ethylamino)-4-triethylsilyloxypyrrolidine-1-carboxylate
CID 159264230
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
(5R,6S)-N-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]-5,6-bis(4-chlorophenyl)-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58006856
1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]cyclopropane-1-carboxylic acid
CID 67058309
tert-butyl (3R)-3-[1-(furan-2-yl)ethyl-methylamino]pyrrolidine-1-carboxylate
CID 71633213
tert-butyl 3-[2-fluoroethyl(2-methylpropanoyl)amino]pyrrolidine-1-carboxylate
CID 171505452
(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 58006894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate (CID 143692253) is tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate is CCN(C(=O)C1SC2=NC(C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C1C(C)C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is BDTLOKXULDKEJC-YLVJMHGSSA-N. The full InChI is InChI=1S/C33H42Cl2N4O3S/c1-8-38(25-17-18-37(19-25)31(41)42-32(4,5)6)29(40)27-26(20(2)3)39-28(21-9-13-23(34)14-10-21)33(7,36-30(39)43-27)22-11-15-24(35)16-12-22/h9-16,20,25-28H,8,17-19H2,1-7H3/t25?,26?,27?,28-,33?/m1/s1.
What are the key properties of tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 645.70 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5R)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-3,5-dihydro-2H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143692253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).