1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone

C21H23ClN4OS2 — CID 161087404

IUPAC1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone
SMILESCC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(Cl)cn2)nc1-c1cc(C)cs1
InChIInChI=1S/C21H23ClN4OS2/c1-3-14-5-4-6-26(14)11-18-21(17-7-13(2)12-28-17)25-20(29-18)8-16(27)15-9-24-19(22)10-23-15/h7,9-10,12,14H,3-6,8,11H2,1-2H3/t14-/m1/s1
InChIKeyUGRZSOVATHAZPL-CQSZACIVSA-N
MW447.03 g/mol
LogP5.42
Rot. Bonds7

About 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone

1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone (PubChem CID 161087404) has the molecular formula C21H23ClN4OS2 and a molecular weight of 447.03 g/mol. Its IUPAC name is 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone
PubChem CID161087404
Molecular FormulaC21H23ClN4OS2
Molecular Weight447.03 g/mol
Exact Mass446.10
IUPAC Name1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone
SMILESCC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(Cl)cn2)nc1-c1cc(C)cs1
InChIInChI=1S/C21H23ClN4OS2/c1-3-14-5-4-6-26(14)11-18-21(17-7-13(2)12-28-17)25-20(29-18)8-16(27)15-9-24-19(22)10-23-15/h7,9-10,12,14H,3-6,8,11H2,1-2H3/t14-/m1/s1
InChIKeyUGRZSOVATHAZPL-CQSZACIVSA-N
XLogP5.42
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone with MolForge

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Related Compounds

5-chloro-N-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 129016393
1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 159858887
1-[5-[2-[4-(3,5-dichlorophenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 159247909
1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanone
CID 146830369
1-(5-chloropyrazin-2-yl)-2-[4-[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]ethanone
CID 161173299
ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129016630
1-[5-[2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane
CID 157083394
1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118619662
2-[4-[5-[2-[4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 152784646
methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 159315353
1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 159317544
ethane;methanol;N-[5-[(2-methylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 144971794

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone (CID 161087404) is 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone is CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(Cl)cn2)nc1-c1cc(C)cs1.
What is the InChIKey of 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is UGRZSOVATHAZPL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN4OS2/c1-3-14-5-4-6-26(14)11-18-21(17-7-13(2)12-28-17)25-20(29-18)8-16(27)15-9-24-19(22)10-23-15/h7,9-10,12,14H,3-6,8,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone?
1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 447.03 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrazin-2-yl)-2-[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 161087404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).