(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone

C23H21N5OS — CID 68971205

IUPAC(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC(Nc3cnc4ccccc4n3)C2)c(-c2ccccc2)s1
InChIInChI=1S/C23H21N5OS/c1-15-25-21(22(30-15)16-7-3-2-4-8-16)23(29)28-12-11-17(14-28)26-20-13-24-18-9-5-6-10-19(18)27-20/h2-10,13,17H,11-12,14H2,1H3,(H,26,27)
InChIKeyLOKGXERREBADGR-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.39
Rot. Bonds4

About (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone

(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone (PubChem CID 68971205) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
PubChem CID68971205
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC(Nc3cnc4ccccc4n3)C2)c(-c2ccccc2)s1
InChIInChI=1S/C23H21N5OS/c1-15-25-21(22(30-15)16-7-3-2-4-8-16)23(29)28-12-11-17(14-28)26-20-13-24-18-9-5-6-10-19(18)27-20/h2-10,13,17H,11-12,14H2,1H3,(H,26,27)
InChIKeyLOKGXERREBADGR-UHFFFAOYSA-N
XLogP4.39
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 68972237
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110648662
2-[4-[(6,7-difluoroquinoxalin-2-yl)amino]cyclohexyl]-1-(2-methyl-5-phenyl-1,3-thiazol-4-yl)ethanone
CID 143823723
[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-(7-quinoxalin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl)methanone
CID 89487817
[3-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 66882139
[(3R)-3-(quinoxalin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134503247
N-cyclopentyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 110647439
pyridin-2-yl-[3-(quinolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 133404500
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496909
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
(2-amino-5-phenyl-1,3-thiazol-4-yl)-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 155961272

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone (CID 68971205) is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCC(Nc3cnc4ccccc4n3)C2)c(-c2ccccc2)s1.
What is the InChIKey of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
The InChIKey is LOKGXERREBADGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-25-21(22(30-15)16-7-3-2-4-8-16)23(29)28-12-11-17(14-28)26-20-13-24-18-9-5-6-10-19(18)27-20/h2-10,13,17H,11-12,14H2,1H3,(H,26,27).
What are the key properties of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone has a molecular weight of 415.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68971205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).