N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide

C21H18N6O2S — CID 154668270

IUPACN-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
SMILESCC(C)(C#N)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#N)c3)cs2)c1
InChIInChI=1S/C21H18N6O2S/c1-21(2,13-23)27-7-6-16(11-27)19(29)24-10-18(28)26-20-25-17(12-30-20)15-5-3-4-14(8-15)9-22/h3-8,11-12H,10H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyZDFDUIDDKMQRRD-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.11
Rot. Bonds6

About N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide

N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide (PubChem CID 154668270) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
PubChem CID154668270
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
SMILESCC(C)(C#N)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#N)c3)cs2)c1
InChIInChI=1S/C21H18N6O2S/c1-21(2,13-23)27-7-6-16(11-27)19(29)24-10-18(28)26-20-25-17(12-30-20)15-5-3-4-14(8-15)9-22/h3-8,11-12H,10H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyZDFDUIDDKMQRRD-UHFFFAOYSA-N
XLogP3.11
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154667679
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154669291
1-(1-hydroxy-2-methylpropan-2-yl)-N-[2-[[4-[3-(1-methylpyrazol-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154667728
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
1-tert-butyl-N-[2-oxo-2-[[4-[3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 155037436
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
N-[2-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide;N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide;methane
CID 158667083
1-tert-butyl-N-[2-[[4-[3-[(1E,5Z,7Z)-5-methylcycloocta-1,5,7-trien-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 155036790
1-tert-butyl-N-[2-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide;methoxymethane;2-methylhexane;propane
CID 154667601
CID 154668415
CID 154668415

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide (CID 154668270) is N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide is CC(C)(C#N)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(C#N)c3)cs2)c1.
What is the InChIKey of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide?
The InChIKey is ZDFDUIDDKMQRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-21(2,13-23)27-7-6-16(11-27)19(29)24-10-18(28)26-20-25-17(12-30-20)15-5-3-4-14(8-15)9-22/h3-8,11-12H,10H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide?
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 154668270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).