(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide

C22H30N6O2S2 — CID 42645082

IUPAC(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(N2CC3CCC(CC3)C2)n1
InChIInChI=1S/C22H30N6O2S2/c1-13-17(16-12-31-21(25-16)27-10-14-4-5-15(11-27)7-6-14)32-19(24-13)26-20(30)28-9-3-8-22(28,2)18(23)29/h12,14-15H,3-11H2,1-2H3,(H2,23,29)(H,24,26,30)/t14?,15?,22-/m0/s1
InChIKeyRJYXLKWJBYJNFM-MRHLONDUSA-N
MW474.66 g/mol
LogP4.07
Rot. Bonds4

About (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 42645082) has the molecular formula C22H30N6O2S2 and a molecular weight of 474.66 g/mol. Its IUPAC name is (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
PubChem CID42645082
Molecular FormulaC22H30N6O2S2
Molecular Weight474.66 g/mol
Exact Mass474.19
IUPAC Name(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
SMILESCc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(N2CC3CCC(CC3)C2)n1
InChIInChI=1S/C22H30N6O2S2/c1-13-17(16-12-31-21(25-16)27-10-14-4-5-15(11-27)7-6-14)32-19(24-13)26-20(30)28-9-3-8-22(28,2)18(23)29/h12,14-15H,3-11H2,1-2H3,(H2,23,29)(H,24,26,30)/t14?,15?,22-/m0/s1
InChIKeyRJYXLKWJBYJNFM-MRHLONDUSA-N
XLogP4.07
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-methyl-1-N-[4-methyl-5-[2-[methyl(propyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42644364
(2S)-1-N-[5-[2-[(4-methoxyphenoxy)methyl]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 42647217
(2S)-1-N-[5-[2-[[(Z)-2-aminoethenyl]-ethenylamino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 89170250
2-methyl-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 74836055
(2S)-1-N-[5-[(Z)-1-amino-2-[1-[1-(trifluoromethyl)cyclopropyl]ethenylsulfanyl]ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 89166168
(2S)-2-benzyl-1-N-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42644600
tert-butyl N-[4-[2-[[(2S)-2-carbamoylpyrrolidine-1-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]carbamate
CID 87536482
N-[4-methyl-5-[2-(4-methyl-2-oxo-3-phenylpiperazin-1-yl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 139907938
N-[4-methyl-5-[2-(piperidine-1-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 141164048
N-[5-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 91606298
N-[5-(2-cyclobutyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-2-(2-phenylacetyl)pyrrolidine-1-carboxamide
CID 143824341
1-[4-methyl-5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]propan-2-one
CID 71172388

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide (CID 42645082) is (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(N2CC3CCC(CC3)C2)n1.
What is the InChIKey of (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is RJYXLKWJBYJNFM-MRHLONDUSA-N. The full InChI is InChI=1S/C22H30N6O2S2/c1-13-17(16-12-31-21(25-16)27-10-14-4-5-15(11-27)7-6-14)32-19(24-13)26-20(30)28-9-3-8-22(28,2)18(23)29/h12,14-15H,3-11H2,1-2H3,(H2,23,29)(H,24,26,30)/t14?,15?,22-/m0/s1.
What are the key properties of (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 474.66 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42645082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).