imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

C23H20ClN5O3S2 — CID 68632506

IUPACimidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cnc3sccn23)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H20ClN5O3S2/c1-12-27-19(20(34-12)13-3-2-4-15(24)7-13)21(30)29-11-14-8-16(14)17(29)9-26-23(31)32-18-10-25-22-28(18)5-6-33-22/h2-7,10,14,16-17H,8-9,11H2,1H3,(H,26,31)/t14-,16-,17+/m0/s1
InChIKeyMUMVCPYBPJPGOS-BHYGNILZSA-N
MW514.03 g/mol
LogP4.73
Rot. Bonds5

About imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate

imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (PubChem CID 68632506) has the molecular formula C23H20ClN5O3S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameimidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
PubChem CID68632506
Molecular FormulaC23H20ClN5O3S2
Molecular Weight514.03 g/mol
Exact Mass513.07
IUPAC Nameimidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cnc3sccn23)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H20ClN5O3S2/c1-12-27-19(20(34-12)13-3-2-4-15(24)7-13)21(30)29-11-14-8-16(14)17(29)9-26-23(31)32-18-10-25-22-28(18)5-6-33-22/h2-7,10,14,16-17H,8-9,11H2,1H3,(H,26,31)/t14-,16-,17+/m0/s1
InChIKeyMUMVCPYBPJPGOS-BHYGNILZSA-N
XLogP4.73
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The IUPAC name of imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate (CID 68632506) is imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate.
What is the SMILES notation for imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The canonical SMILES for imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is Cc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CNC(=O)Oc2cnc3sccn23)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
The InChIKey is MUMVCPYBPJPGOS-BHYGNILZSA-N. The full InChI is InChI=1S/C23H20ClN5O3S2/c1-12-27-19(20(34-12)13-3-2-4-15(24)7-13)21(30)29-11-14-8-16(14)17(29)9-26-23(31)32-18-10-25-22-28(18)5-6-33-22/h2-7,10,14,16-17H,8-9,11H2,1H3,(H,26,31)/t14-,16-,17+/m0/s1.
What are the key properties of imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate?
imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate has a molecular weight of 514.03 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imidazo[2,1-b][1,3]thiazol-5-yl N-[[(1S,2S,5R)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]carbamate is sourced from PubChem (CID 68632506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).