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

C21H25N5O2S — CID 87019841

IUPACN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)c(C)n1-c1nccs1
InChIInChI=1S/C21H25N5O2S/c1-14-10-18(15(2)26(14)21-22-8-9-29-21)20(28)23-12-16-6-5-7-17(11-16)24-19(27)13-25(3)4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyXGGCGKHLSDNORW-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.98
Rot. Bonds7

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

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 87019841) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID87019841
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)c(C)n1-c1nccs1
InChIInChI=1S/C21H25N5O2S/c1-14-10-18(15(2)26(14)21-22-8-9-29-21)20(28)23-12-16-6-5-7-17(11-16)24-19(27)13-25(3)4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyXGGCGKHLSDNORW-UHFFFAOYSA-N
XLogP2.98
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55973072
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
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78902769
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901016
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
1-[[3-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901673
2,5-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900172
2,5-dimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78901608
N-(4-chlorophenyl)-2-[[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8815657
2,5-dimethyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900903

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 87019841) is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2cccc(NC(=O)CN(C)C)c2)c(C)n1-c1nccs1.
What is the InChIKey of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is XGGCGKHLSDNORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-10-18(15(2)26(14)21-22-8-9-29-21)20(28)23-12-16-6-5-7-17(11-16)24-19(27)13-25(3)4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 87019841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).