4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

C19H18FN5O2S2 — CID 42173992

IUPAC4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1csc(NC(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)n1
InChIInChI=1S/C19H18FN5O2S2/c1-12-11-29-19(21-12)23-16(26)3-2-10-28-17-9-8-15(24-25-17)22-18(27)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,23,26)(H,22,24,27)
InChIKeyOVPBZNZKKISEBN-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.14
Rot. Bonds8

About 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide

4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42173992) has the molecular formula C19H18FN5O2S2 and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42173992
Molecular FormulaC19H18FN5O2S2
Molecular Weight431.52 g/mol
Exact Mass431.09
IUPAC Name4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1csc(NC(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)n1
InChIInChI=1S/C19H18FN5O2S2/c1-12-11-29-19(21-12)23-16(26)3-2-10-28-17-9-8-15(24-25-17)22-18(27)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,23,26)(H,22,24,27)
InChIKeyOVPBZNZKKISEBN-UHFFFAOYSA-N
XLogP4.14
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7502837
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 118392840
4-Fluoro-N-(4-((2-oxo-2-((4-phenylthiazol-2-yl)amino)ethyl)thio)phenyl)benzamide
CID 20169956
N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]benzamide
CID 2123128
N-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 135881073
2,4-difluoro-N-(1-(4-isopropyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl)benzamide
CID 135912543
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyridazin-3-ylamino)benzamide
CID 11655509
N-[5-[2-(3-fluoroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 11958795
Benzamide, N-(3-phenyl-1-(4-phenyl-2-thiazolyl)-1H-pyrazol-5-yl)-
CID 3057628
Benzamide, N-(3-(4-methylphenyl)-1-(4-phenyl-2-thiazolyl)-1H-pyrazol-5-yl)-
CID 3057631
3-fluoro-N-[4-(4-methyl-1,3-thiazol-2-yl)-1-phenylpyrazol-5-yl]benzamide
CID 2123250
2-((3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(4-methylthiazol-2-yl)acetamide
CID 7118068

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide (CID 42173992) is 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is Cc1csc(NC(=O)CCCSc2ccc(NC(=O)c3ccc(F)cc3)nn2)n1.
What is the InChIKey of 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is OVPBZNZKKISEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S2/c1-12-11-29-19(21-12)23-16(26)3-2-10-28-17-9-8-15(24-25-17)22-18(27)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,23,26)(H,22,24,27).
What are the key properties of 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide?
4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42173992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).