3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

C17H21N5O3S — CID 126819795

IUPAC3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCOc1cccc(N2CC(NC(=O)N(C)Cc3nnc(C)s3)CC2=O)c1
InChIInChI=1S/C17H21N5O3S/c1-11-19-20-15(26-11)10-21(2)17(24)18-12-7-16(23)22(9-12)13-5-4-6-14(8-13)25-3/h4-6,8,12H,7,9-10H2,1-3H3,(H,18,24)
InChIKeyHRPZOTDETLLCJE-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.80
Rot. Bonds5

About 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea

3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 126819795) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID126819795
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCOc1cccc(N2CC(NC(=O)N(C)Cc3nnc(C)s3)CC2=O)c1
InChIInChI=1S/C17H21N5O3S/c1-11-19-20-15(26-11)10-21(2)17(24)18-12-7-16(23)22(9-12)13-5-4-6-14(8-13)25-3/h4-6,8,12H,7,9-10H2,1-3H3,(H,18,24)
InChIKeyHRPZOTDETLLCJE-UHFFFAOYSA-N
XLogP1.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7543865
3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 7543850
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 7543898
4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
ethyl 2-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino]-2-oxoacetate
CID 7548348
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 43970913
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 125161093
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894
4-acetyl-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7215239
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 126819795) is 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is COc1cccc(N2CC(NC(=O)N(C)Cc3nnc(C)s3)CC2=O)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is HRPZOTDETLLCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-11-19-20-15(26-11)10-21(2)17(24)18-12-7-16(23)22(9-12)13-5-4-6-14(8-13)25-3/h4-6,8,12H,7,9-10H2,1-3H3,(H,18,24).
What are the key properties of 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 375.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 126819795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).