N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide

C18H18N4O3S — CID 78814232

IUPACN'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H18N4O3S/c1-11-14(12(2)25-22-11)10-26-16-8-4-3-6-13(16)17(23)20-21-18(24)15-7-5-9-19-15/h3-9,19H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyNEGGTVFQGRCZGH-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.99
Rot. Bonds5

About N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide

N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 78814232) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID78814232
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H18N4O3S/c1-11-14(12(2)25-22-11)10-26-16-8-4-3-6-13(16)17(23)20-21-18(24)15-7-5-9-19-15/h3-9,19H,10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyNEGGTVFQGRCZGH-UHFFFAOYSA-N
XLogP2.99
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
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-[3-(dimethylamino)propyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78781057
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
(2R)-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]oxolane-2-carbohydrazide
CID 39480889
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 78866804
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]benzamide
CID 56558680
4-butoxy-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-3-methoxybenzohydrazide
CID 43045495
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-phenylbutyl)benzamide
CID 51190356
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
CID 41193412
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
N-[1-(4-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 112761862
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide (CID 78814232) is N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide is Cc1noc(C)c1CSc1ccccc1C(=O)NNC(=O)c1ccc[nH]1.
What is the InChIKey of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is NEGGTVFQGRCZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-11-14(12(2)25-22-11)10-26-16-8-4-3-6-13(16)17(23)20-21-18(24)15-7-5-9-19-15/h3-9,19H,10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 370.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 78814232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).