N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide

C17H17FN4O4S3 — CID 55787994

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc1SCC#N
InChIInChI=1S/C17H17FN4O4S3/c1-11-16(27-9-4-19)28-17(20-11)21-15(23)13-10-12(2-3-14(13)18)29(24,25)22-5-7-26-8-6-22/h2-3,10H,5-9H2,1H3,(H,20,21,23)
InChIKeyOBQORJLLMXXCBX-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.48
Rot. Bonds6

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 55787994) has the molecular formula C17H17FN4O4S3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
PubChem CID55787994
Molecular FormulaC17H17FN4O4S3
Molecular Weight456.55 g/mol
Exact Mass456.04
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc1SCC#N
InChIInChI=1S/C17H17FN4O4S3/c1-11-16(27-9-4-19)28-17(20-11)21-15(23)13-10-12(2-3-14(13)18)29(24,25)22-5-7-26-8-6-22/h2-3,10H,5-9H2,1H3,(H,20,21,23)
InChIKeyOBQORJLLMXXCBX-UHFFFAOYSA-N
XLogP2.48
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide with MolForge

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Related Compounds

2-fluoro-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-morpholin-4-ylsulfonylbenzamide
CID 26291689
2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
N-(2,5-dimethylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 2596699
2-[cyclopropylmethyl(methyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 162747418
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
N-(3-acetylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9095795
N-(2-amino-2-oxoethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9295127
N-(4-butylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 8833039
N-[2-(dimethylamino)phenyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 39130389
2-fluoro-5-morpholin-4-ylsulfonyl-N-quinolin-3-ylbenzamide
CID 31030862
N-(3-chloro-2-fluorophenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 26309220
2-fluoro-5-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712990

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (CID 55787994) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is Cc1nc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is OBQORJLLMXXCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4S3/c1-11-16(27-9-4-19)28-17(20-11)21-15(23)13-10-12(2-3-14(13)18)29(24,25)22-5-7-26-8-6-22/h2-3,10H,5-9H2,1H3,(H,20,21,23).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 456.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55787994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).