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

C22H23F2N5O2S — CID 59120828

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
SMILESC[C@@H](CN(C)C)NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C22H23F2N5O2S/c1-12(11-29(2)3)26-21(31)13-7-9-14(10-8-13)27-22-28-20(25)19(32-22)18(30)17-15(23)5-4-6-16(17)24/h4-10,12H,11,25H2,1-3H3,(H,26,31)(H,27,28)/t12-/m0/s1
InChIKeyKFWFBALDPSVAFT-LBPRGKRZSA-N
MW459.52 g/mol
LogP3.66
Rot. Bonds8

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

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide (PubChem CID 59120828) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
PubChem CID59120828
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
SMILESC[C@@H](CN(C)C)NC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C22H23F2N5O2S/c1-12(11-29(2)3)26-21(31)13-7-9-14(10-8-13)27-22-28-20(25)19(32-22)18(30)17-15(23)5-4-6-16(17)24/h4-10,12H,11,25H2,1-3H3,(H,26,31)(H,27,28)/t12-/m0/s1
InChIKeyKFWFBALDPSVAFT-LBPRGKRZSA-N
XLogP3.66
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.66
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-(dimethylamino)propan-2-yl]benzamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide (CID 59120828) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide is C[C@@H](CN(C)C)NC(=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-(dimethylamino)propan-2-yl]benzamide?
The InChIKey is KFWFBALDPSVAFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-12(11-29(2)3)26-21(31)13-7-9-14(10-8-13)27-22-28-20(25)19(32-22)18(30)17-15(23)5-4-6-16(17)24/h4-10,12H,11,25H2,1-3H3,(H,26,31)(H,27,28)/t12-/m0/s1.
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide has a molecular weight of 459.52 g/mol, XLogP of 3.66, 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-[(2S)-1-(dimethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 59120828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).