[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C20H21N5O4S — CID 27452001

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
InChIInChI=1S/C20H21N5O4S/c1-11-13(3)25(9-14-6-5-7-28-14)18(15(11)8-21)23-16(26)10-29-20(27)17-12(2)24-30-19(17)22-4/h5-7,22H,9-10H2,1-4H3,(H,23,26)
InChIKeyIRCVYRMCZXMPKQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.22
Rot. Bonds7

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 27452001) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID27452001
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1
InChIInChI=1S/C20H21N5O4S/c1-11-13(3)25(9-14-6-5-7-28-14)18(15(11)8-21)23-16(26)10-29-20(27)17-12(2)24-30-19(17)22-4/h5-7,22H,9-10H2,1-4H3,(H,23,26)
InChIKeyIRCVYRMCZXMPKQ-UHFFFAOYSA-N
XLogP3.22
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 30565573
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 46821894
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 46660284
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-acetamidopropanoate
CID 7627794
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730289
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55426931
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630426
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55384956
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 27452001) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is IRCVYRMCZXMPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-11-13(3)25(9-14-6-5-7-28-14)18(15(11)8-21)23-16(26)10-29-20(27)17-12(2)24-30-19(17)22-4/h5-7,22H,9-10H2,1-4H3,(H,23,26).
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 27452001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).