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

C23H23F2N5O2S — CID 21307236

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
SMILESCN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C23H23F2N5O2S/c1-30-11-3-4-15(30)12-27-22(32)13-7-9-14(10-8-13)28-23-29-21(26)20(33-23)19(31)18-16(24)5-2-6-17(18)25/h2,5-10,15H,3-4,11-12,26H2,1H3,(H,27,32)(H,28,29)/t15-/m0/s1
InChIKeyJHOYXMSKUJRBCS-HNNXBMFYSA-N
MW471.53 g/mol
LogP3.80
Rot. Bonds7

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

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 21307236) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
PubChem CID21307236
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
SMILESCN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C23H23F2N5O2S/c1-30-11-3-4-15(30)12-27-22(32)13-7-9-14(10-8-13)28-23-29-21(26)20(33-23)19(31)18-16(24)5-2-6-17(18)25/h2,5-10,15H,3-4,11-12,26H2,1H3,(H,27,32)(H,28,29)/t15-/m0/s1
InChIKeyJHOYXMSKUJRBCS-HNNXBMFYSA-N
XLogP3.80
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide (CID 21307236) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide is CN1CCC[C@H]1CNC(=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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is JHOYXMSKUJRBCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-30-11-3-4-15(30)12-27-22(32)13-7-9-14(10-8-13)28-23-29-21(26)20(33-23)19(31)18-16(24)5-2-6-17(18)25/h2,5-10,15H,3-4,11-12,26H2,1H3,(H,27,32)(H,28,29)/t15-/m0/s1.
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 471.53 g/mol, XLogP of 3.80, 7 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-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 21307236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).