N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide

C23H27N3O5S — CID 55543586

IUPACN'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)ccc1OC(C)C
InChIInChI=1S/C23H27N3O5S/c1-14(2)31-19-10-5-15(11-20(19)30-3)22(28)24-25-23(29)16-12-21(27)26(13-16)17-6-8-18(32-4)9-7-17/h5-11,14,16H,12-13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyRDCLZWXHFYEIGV-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.02
Rot. Bonds7

About N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide

N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 55543586) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID55543586
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)ccc1OC(C)C
InChIInChI=1S/C23H27N3O5S/c1-14(2)31-19-10-5-15(11-20(19)30-3)22(28)24-25-23(29)16-12-21(27)26(13-16)17-6-8-18(32-4)9-7-17/h5-11,14,16H,12-13H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyRDCLZWXHFYEIGV-UHFFFAOYSA-N
XLogP3.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899
1-(2-ethoxyphenyl)-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24553743
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbohydrazide
CID 55616710
N'-(4-ethoxy-3-methoxybenzoyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 46656734
1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55581456
N'-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43072311
(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29128365
3-methoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yloxybenzamide
CID 51172435
N'-(4-fluorobenzoyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 24686411
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
(3S)-N-[(1S)-1-cyclopropylethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30806087

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 55543586) is N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide is COc1cc(C(=O)NNC(=O)C2CC(=O)N(c3ccc(SC)cc3)C2)ccc1OC(C)C.
What is the InChIKey of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is RDCLZWXHFYEIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14(2)31-19-10-5-15(11-20(19)30-3)22(28)24-25-23(29)16-12-21(27)26(13-16)17-6-8-18(32-4)9-7-17/h5-11,14,16H,12-13H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide?
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 457.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 55543586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).