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

C24H25F2N5O2S — CID 10116986

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H25F2N5O2S/c1-2-31-12-4-5-16(31)13-28-23(33)14-8-10-15(11-9-14)29-24-30-22(27)21(34-24)20(32)19-17(25)6-3-7-18(19)26/h3,6-11,16H,2,4-5,12-13,27H2,1H3,(H,28,33)(H,29,30)
InChIKeyACBKVJIMDNMDEV-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.19
Rot. Bonds8

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

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 10116986) has the molecular formula C24H25F2N5O2S and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
PubChem CID10116986
Molecular FormulaC24H25F2N5O2S
Molecular Weight485.56 g/mol
Exact Mass485.17
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H25F2N5O2S/c1-2-31-12-4-5-16(31)13-28-23(33)14-8-10-15(11-9-14)29-24-30-22(27)21(34-24)20(32)19-17(25)6-3-7-18(19)26/h3,6-11,16H,2,4-5,12-13,27H2,1H3,(H,28,33)(H,29,30)
InChIKeyACBKVJIMDNMDEV-UHFFFAOYSA-N
XLogP4.19
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.19
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
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzamide
CID 10300559
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
2-[(Z)-[(Z)-1-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]prop-1-enyl]iminomethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enamide
CID 142859306
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[1-(azetidin-3-yl)ethyl]benzamide
CID 22731045
6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide
CID 142859303
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]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-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
CID 59120828
4-amino-2-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 116668738

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide (CID 10116986) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide is CCN1CCCC1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is ACBKVJIMDNMDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2S/c1-2-31-12-4-5-16(31)13-28-23(33)14-8-10-15(11-9-14)29-24-30-22(27)21(34-24)20(32)19-17(25)6-3-7-18(19)26/h3,6-11,16H,2,4-5,12-13,27H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 485.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 10116986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).