N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide

C26H26FN7O2S — CID 89175884

IUPACN-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1-c1cnc(NC(N)=O)s1
InChIInChI=1S/C26H26FN7O2S/c1-16-4-5-19(11-22(16)23-12-29-26(37-23)32-25(28)36)31-24(35)17-8-18(27)10-21(9-17)34-14-20(30-15-34)13-33-6-2-3-7-33/h4-5,8-12,14-15H,2-3,6-7,13H2,1H3,(H,31,35)(H3,28,29,32,36)
InChIKeyHFMWRXGEBUYYDO-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.78
Rot. Bonds7

About N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide

N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide (PubChem CID 89175884) has the molecular formula C26H26FN7O2S and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide
PubChem CID89175884
Molecular FormulaC26H26FN7O2S
Molecular Weight519.61 g/mol
Exact Mass519.19
IUPAC NameN-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1-c1cnc(NC(N)=O)s1
InChIInChI=1S/C26H26FN7O2S/c1-16-4-5-19(11-22(16)23-12-29-26(37-23)32-25(28)36)31-24(35)17-8-18(27)10-21(9-17)34-14-20(30-15-34)13-33-6-2-3-7-33/h4-5,8-12,14-15H,2-3,6-7,13H2,1H3,(H,31,35)(H3,28,29,32,36)
InChIKeyHFMWRXGEBUYYDO-UHFFFAOYSA-N
XLogP4.78
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919264
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919265
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide
CID 58945619
N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
CID 70998909
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69032599
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 158809000
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
4-[4-(cyclopropanecarbonylamino)imidazol-1-yl]-N-(3-fluoro-4-methylphenyl)benzamide
CID 46390850
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69088428
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-(5-methyl-1,3-thiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52730864

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide?
The IUPAC name of N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide (CID 89175884) is N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide?
The canonical SMILES for N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide is Cc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1-c1cnc(NC(N)=O)s1.
What is the InChIKey of N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide?
The InChIKey is HFMWRXGEBUYYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2S/c1-16-4-5-19(11-22(16)23-12-29-26(37-23)32-25(28)36)31-24(35)17-8-18(27)10-21(9-17)34-14-20(30-15-34)13-33-6-2-3-7-33/h4-5,8-12,14-15H,2-3,6-7,13H2,1H3,(H,31,35)(H3,28,29,32,36).
What are the key properties of N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide?
N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide has a molecular weight of 519.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(carbamoylamino)-1,3-thiazol-5-yl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide is sourced from PubChem (CID 89175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).