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

C22H28N4OS — CID 78900172

IUPAC2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2CN(C)C(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C22H28N4OS/c1-15(2)25(5)14-19-9-7-6-8-18(19)13-24-21(27)20-12-16(3)26(17(20)4)22-23-10-11-28-22/h6-12,15H,13-14H2,1-5H3,(H,24,27)
InChIKeyQJPOKOGNMQKKKC-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.32
Rot. Bonds7

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

2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78900172) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78900172
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2CN(C)C(C)C)c(C)n1-c1nccs1
InChIInChI=1S/C22H28N4OS/c1-15(2)25(5)14-19-9-7-6-8-18(19)13-24-21(27)20-12-16(3)26(17(20)4)22-23-10-11-28-22/h6-12,15H,13-14H2,1-5H3,(H,24,27)
InChIKeyQJPOKOGNMQKKKC-UHFFFAOYSA-N
XLogP4.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
N-[(2-fluorophenyl)methyl]-N,2,5-trimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78864105
2,5-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899764
N-[2-(ethylaminomethyl)phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 119440196
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 87019841
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78902769
N-[[3-(ethylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78899591
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901016
N-(3-ethyl-2-hydroxypentyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 111116021

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78900172) is 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccccc2CN(C)C(C)C)c(C)n1-c1nccs1.
What is the InChIKey of 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is QJPOKOGNMQKKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-15(2)25(5)14-19-9-7-6-8-18(19)13-24-21(27)20-12-16(3)26(17(20)4)22-23-10-11-28-22/h6-12,15H,13-14H2,1-5H3,(H,24,27).
What are the key properties of 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78900172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).