N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C22H26N4O2S — CID 78902769

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C22H26N4O2S/c1-5-14(2)25-20(27)18-8-6-7-17(12-18)13-24-21(28)19-11-15(3)26(16(19)4)22-23-9-10-29-22/h6-12,14H,5,13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyNAKSVTNCXSPJIV-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.01
Rot. Bonds7

About N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78902769) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78902769
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)c1
InChIInChI=1S/C22H26N4O2S/c1-5-14(2)25-20(27)18-8-6-7-17(12-18)13-24-21(28)19-11-15(3)26(16(19)4)22-23-9-10-29-22/h6-12,14H,5,13H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyNAKSVTNCXSPJIV-UHFFFAOYSA-N
XLogP4.01
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899591
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983280
2,5-dimethyl-N-[2-(methylamino)propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 120826611
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 87019841
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901016
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
N-(3-ethyl-2-hydroxypentyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 111116021
N-[1-(4-bromophenyl)propan-2-yl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 112842473
2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900172
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
CID 55749335

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78902769) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is NAKSVTNCXSPJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-14(2)25-20(27)18-8-6-7-17(12-18)13-24-21(28)19-11-15(3)26(16(19)4)22-23-9-10-29-22/h6-12,14H,5,13H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78902769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).