(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

C33H37Cl2F3N4O3S — CID 58006885

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(CC2(CN(C)C(=O)C(F)(F)F)COC2)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C33H37Cl2F3N4O3S/c1-19(2)25-26(28(43)41(20(3)4)16-32(17-45-18-32)15-40(6)29(44)33(36,37)38)46-30-39-31(5,22-9-13-24(35)14-10-22)27(42(25)30)21-7-11-23(34)12-8-21/h7-14,19-20,27H,15-18H2,1-6H3/t27-,31+/m1/s1
InChIKeyCSEFLHMNXSLWRS-JOMNFKBKSA-N
MW697.65 g/mol
LogP7.51
Rot. Bonds9

About (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 58006885) has the molecular formula C33H37Cl2F3N4O3S and a molecular weight of 697.65 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID58006885
Molecular FormulaC33H37Cl2F3N4O3S
Molecular Weight697.65 g/mol
Exact Mass696.19
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(CC2(CN(C)C(=O)C(F)(F)F)COC2)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C33H37Cl2F3N4O3S/c1-19(2)25-26(28(43)41(20(3)4)16-32(17-45-18-32)15-40(6)29(44)33(36,37)38)46-30-39-31(5,22-9-13-24(35)14-10-22)27(42(25)30)21-7-11-23(34)12-8-21/h7-14,19-20,27H,15-18H2,1-6H3/t27-,31+/m1/s1
InChIKeyCSEFLHMNXSLWRS-JOMNFKBKSA-N
XLogP7.51
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.65
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 58006885) is (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CC(C)C1=C(C(=O)N(CC2(CN(C)C(=O)C(F)(F)F)COC2)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is CSEFLHMNXSLWRS-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H37Cl2F3N4O3S/c1-19(2)25-26(28(43)41(20(3)4)16-32(17-45-18-32)15-40(6)29(44)33(36,37)38)46-30-39-31(5,22-9-13-24(35)14-10-22)27(42(25)30)21-7-11-23(34)12-8-21/h7-14,19-20,27H,15-18H2,1-6H3/t27-,31+/m1/s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 697.65 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxetan-3-yl]methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 58006885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).