N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide

C23H28N4O2S — CID 43004341

IUPACN'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)CC3CC4CCC3C4)cc2)n1
InChIInChI=1S/C23H28N4O2S/c1-14-9-15(2)25-23(24-14)30-13-16-3-6-18(7-4-16)22(29)27-26-21(28)12-20-11-17-5-8-19(20)10-17/h3-4,6-7,9,17,19-20H,5,8,10-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyHMDWVCLXHZJIOQ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.97
Rot. Bonds6

About N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide

N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide (PubChem CID 43004341) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
PubChem CID43004341
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)CC3CC4CCC3C4)cc2)n1
InChIInChI=1S/C23H28N4O2S/c1-14-9-15(2)25-23(24-14)30-13-16-3-6-18(7-4-16)22(29)27-26-21(28)12-20-11-17-5-8-19(20)10-17/h3-4,6-7,9,17,19-20H,5,8,10-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyHMDWVCLXHZJIOQ-UHFFFAOYSA-N
XLogP3.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]pyridine-4-carbohydrazide
CID 98605976
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275355
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18557265
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 55331923
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55376302
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 16546797

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide (CID 43004341) is N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)CC3CC4CCC3C4)cc2)n1.
What is the InChIKey of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is HMDWVCLXHZJIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-9-15(2)25-23(24-14)30-13-16-3-6-18(7-4-16)22(29)27-26-21(28)12-20-11-17-5-8-19(20)10-17/h3-4,6-7,9,17,19-20H,5,8,10-13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide?
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 424.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 43004341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).