N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

C22H30N4O4S — CID 139028076

IUPACN-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESO=C(NCC1(N2CCOCC2)CCSCC1)C(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H30N4O4S/c27-19-5-2-8-26(19)18-4-1-3-17(15-18)24-21(29)20(28)23-16-22(6-13-31-14-7-22)25-9-11-30-12-10-25/h1,3-4,15H,2,5-14,16H2,(H,23,28)(H,24,29)
InChIKeyHZLLTALVLKREAG-UHFFFAOYSA-N
MW446.57 g/mol
LogP1.47
Rot. Bonds5

About N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (PubChem CID 139028076) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
PubChem CID139028076
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESO=C(NCC1(N2CCOCC2)CCSCC1)C(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H30N4O4S/c27-19-5-2-8-26(19)18-4-1-3-17(15-18)24-21(29)20(28)23-16-22(6-13-31-14-7-22)25-9-11-30-12-10-25/h1,3-4,15H,2,5-14,16H2,(H,23,28)(H,24,29)
InChIKeyHZLLTALVLKREAG-UHFFFAOYSA-N
XLogP1.47
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-N-[(1-morpholin-4-ylcyclobutyl)methyl]oxamide
CID 139028024
N-[(3-methoxythiolan-3-yl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 90584498
N-[2-(dimethylamino)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584414
4-(aminomethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120919820
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 95368106
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
1-amino-N-[3-(2-oxopyrrolidin-1-yl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119692813
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121054613
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584418

Frequently Asked Questions

What is the IUPAC name of N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The IUPAC name of N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (CID 139028076) is N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is O=C(NCC1(N2CCOCC2)CCSCC1)C(=O)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The InChIKey is HZLLTALVLKREAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c27-19-5-2-8-26(19)18-4-1-3-17(15-18)24-21(29)20(28)23-16-22(6-13-31-14-7-22)25-9-11-30-12-10-25/h1,3-4,15H,2,5-14,16H2,(H,23,28)(H,24,29).
What are the key properties of N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide has a molecular weight of 446.57 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-morpholin-4-ylthian-4-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 139028076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).