N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide

C24H27N3OS — CID 6402544

IUPACN-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(-c2ccc(SCc3cccc(C(=O)N[C@@H](C)C(C)C)c3)nn2)cc1
InChIInChI=1S/C24H27N3OS/c1-16(2)18(4)25-24(28)21-7-5-6-19(14-21)15-29-23-13-12-22(26-27-23)20-10-8-17(3)9-11-20/h5-14,16,18H,15H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyJDYDUBOFEIUBMO-SFHVURJKSA-N
MW405.57 g/mol
LogP5.52
Rot. Bonds7

About N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide

N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide (PubChem CID 6402544) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
PubChem CID6402544
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(-c2ccc(SCc3cccc(C(=O)N[C@@H](C)C(C)C)c3)nn2)cc1
InChIInChI=1S/C24H27N3OS/c1-16(2)18(4)25-24(28)21-7-5-6-19(14-21)15-29-23-13-12-22(26-27-23)20-10-8-17(3)9-11-20/h5-14,16,18H,15H2,1-4H3,(H,25,28)/t18-/m0/s1
InChIKeyJDYDUBOFEIUBMO-SFHVURJKSA-N
XLogP5.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide with MolForge

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Related Compounds

N-(3-methylbutyl)-3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzamide
CID 6413649
3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
CID 42763696
N-(4-fluorophenyl)-3-[[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
CID 42763751
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
CID 6402537
3-(4-ethylphenyl)-6-[(3-methylphenyl)methylsulfanyl]pyridazine
CID 43936851
N-[5-(diethylamino)pentan-2-yl]-4-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
CID 6411699
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236992
3-(4-ethoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]pyridazine
CID 7205927
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
N-[(2S)-1-aminopropan-2-yl]-3-[(2,5-dimethylphenyl)sulfanylmethyl]benzamide
CID 120504581
N-[(2S)-1-aminopropan-2-yl]-3-[(2,4-dimethylphenyl)sulfanylmethyl]benzamide
CID 120505513

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide (CID 6402544) is N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide is Cc1ccc(-c2ccc(SCc3cccc(C(=O)N[C@@H](C)C(C)C)c3)nn2)cc1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide?
The InChIKey is JDYDUBOFEIUBMO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-16(2)18(4)25-24(28)21-7-5-6-19(14-21)15-29-23-13-12-22(26-27-23)20-10-8-17(3)9-11-20/h5-14,16,18H,15H2,1-4H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide?
N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide has a molecular weight of 405.57 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 6402544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).