N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide

C16H19ClN4O3S — CID 30544540

IUPACN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide
SMILESCCc1nnsc1C(=O)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C16H19ClN4O3S/c1-3-12-15(25-21-18-12)16(23)20-19-14(22)5-4-8-24-13-7-6-11(17)9-10(13)2/h6-7,9H,3-5,8H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyKXGUTNYAGOVOQY-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.68
Rot. Bonds7

About N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide

N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide (PubChem CID 30544540) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide
PubChem CID30544540
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC NameN'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide
SMILESCCc1nnsc1C(=O)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C16H19ClN4O3S/c1-3-12-15(25-21-18-12)16(23)20-19-14(22)5-4-8-24-13-7-6-11(17)9-10(13)2/h6-7,9H,3-5,8H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyKXGUTNYAGOVOQY-UHFFFAOYSA-N
XLogP2.68
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
CID 154757997
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
N'-[2-(4-chloro-2-methylphenoxy)acetyl]butanehydrazide
CID 3250924
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 55348657
N-(butan-2-ylideneamino)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4060154
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide?
The IUPAC name of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide (CID 30544540) is N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide?
The canonical SMILES for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide is CCc1nnsc1C(=O)NNC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide?
The InChIKey is KXGUTNYAGOVOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-3-12-15(25-21-18-12)16(23)20-19-14(22)5-4-8-24-13-7-6-11(17)9-10(13)2/h6-7,9H,3-5,8H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide?
N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide has a molecular weight of 382.87 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-2-methylphenoxy)butanoyl]-4-ethylthiadiazole-5-carbohydrazide is sourced from PubChem (CID 30544540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).