(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C19H22N4O5S — CID 7957374

IUPAC(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CSc1nnc(C2CCCCC2)o1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H22N4O5S/c24-16(11-29-19-23-22-18(28-19)12-6-2-1-3-7-12)20-21-17(25)15-10-26-13-8-4-5-9-14(13)27-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeySSFAGOKWNSICKL-HNNXBMFYSA-N
MW418.48 g/mol
LogP2.20
Rot. Bonds5

About (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7957374) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7957374
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CSc1nnc(C2CCCCC2)o1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H22N4O5S/c24-16(11-29-19-23-22-18(28-19)12-6-2-1-3-7-12)20-21-17(25)15-10-26-13-8-4-5-9-14(13)27-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,24)(H,21,25)/t15-/m0/s1
InChIKeySSFAGOKWNSICKL-HNNXBMFYSA-N
XLogP2.20
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]furan-2-carbohydrazide
CID 7957428
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41208560
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2106301
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
2-[(5-cycloheptyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 62590738
(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2126886
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7957374) is (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CSc1nnc(C2CCCCC2)o1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is SSFAGOKWNSICKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-16(11-29-19-23-22-18(28-19)12-6-2-1-3-7-12)20-21-17(25)15-10-26-13-8-4-5-9-14(13)27-15/h4-5,8-9,12,15H,1-3,6-7,10-11H2,(H,20,24)(H,21,25)/t15-/m0/s1.
What are the key properties of (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 418.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7957374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).