N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

C22H20FN5O2S2 — CID 25024542

IUPACN-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1nc(C(=O)N2CCC[C@H]2CNC(=O)c2cnc3sccn23)c(-c2cccc(F)c2)s1
InChIInChI=1S/C22H20FN5O2S2/c1-13-26-18(19(32-13)14-4-2-5-15(23)10-14)21(30)27-7-3-6-16(27)11-24-20(29)17-12-25-22-28(17)8-9-31-22/h2,4-5,8-10,12,16H,3,6-7,11H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyJLRMMVLESINPHD-INIZCTEOSA-N
MW469.57 g/mol
LogP4.00
Rot. Bonds5

About N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 25024542) has the molecular formula C22H20FN5O2S2 and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID25024542
Molecular FormulaC22H20FN5O2S2
Molecular Weight469.57 g/mol
Exact Mass469.10
IUPAC NameN-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1nc(C(=O)N2CCC[C@H]2CNC(=O)c2cnc3sccn23)c(-c2cccc(F)c2)s1
InChIInChI=1S/C22H20FN5O2S2/c1-13-26-18(19(32-13)14-4-2-5-15(23)10-14)21(30)27-7-3-6-16(27)11-24-20(29)17-12-25-22-28(17)8-9-31-22/h2,4-5,8-10,12,16H,3,6-7,11H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyJLRMMVLESINPHD-INIZCTEOSA-N
XLogP4.00
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 25024542) is N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1nc(C(=O)N2CCC[C@H]2CNC(=O)c2cnc3sccn23)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is JLRMMVLESINPHD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FN5O2S2/c1-13-26-18(19(32-13)14-4-2-5-15(23)10-14)21(30)27-7-3-6-16(27)11-24-20(29)17-12-25-22-28(17)8-9-31-22/h2,4-5,8-10,12,16H,3,6-7,11H2,1H3,(H,24,29)/t16-/m0/s1.
What are the key properties of N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide?
N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 25024542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).