N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide

C24H23F2N5O3S — CID 10300559

IUPACN-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide
SMILESCC(=O)N1CCCC1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H23F2N5O3S/c1-13(32)31-11-3-4-16(31)12-28-23(34)14-7-9-15(10-8-14)29-24-30-22(27)21(35-24)20(33)19-17(25)5-2-6-18(19)26/h2,5-10,16H,3-4,11-12,27H2,1H3,(H,28,34)(H,29,30)
InChIKeyMTDDDDJORUSPDN-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.72
Rot. Bonds7

About N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide

N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 10300559) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide
PubChem CID10300559
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC NameN-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide
SMILESCC(=O)N1CCCC1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H23F2N5O3S/c1-13(32)31-11-3-4-16(31)12-28-23(34)14-7-9-15(10-8-14)29-24-30-22(27)21(35-24)20(33)19-17(25)5-2-6-18(19)26/h2,5-10,16H,3-4,11-12,27H2,1H3,(H,28,34)(H,29,30)
InChIKeyMTDDDDJORUSPDN-UHFFFAOYSA-N
XLogP3.72
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 21307236
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 10116986
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10140140
4-[[4-amino-5-(2-fluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 21307243
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[1-(azetidin-3-yl)ethyl]benzamide
CID 22731045
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 21307285
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 22731076
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
CID 59120828
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 21307277
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[3-[bis(2-hydroxyethyl)amino]propyl]benzamide
CID 10301578
[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 54108717

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
The IUPAC name of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide (CID 10300559) is N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide.
What is the SMILES notation for N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
The canonical SMILES for N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide is CC(=O)N1CCCC1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
The InChIKey is MTDDDDJORUSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-13(32)31-11-3-4-16(31)12-28-23(34)14-7-9-15(10-8-14)29-24-30-22(27)21(35-24)20(33)19-17(25)5-2-6-18(19)26/h2,5-10,16H,3-4,11-12,27H2,1H3,(H,28,34)(H,29,30).
What are the key properties of N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide?
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 499.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 10300559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).