methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate

C19H26N4O4S — CID 135334809

IUPACmethyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCCCNC(=O)c2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C19H26N4O4S/c1-26-19(25)23-11-9-22(10-12-23)8-4-2-3-7-20-18(24)15-14-16(27-21-15)17-6-5-13-28-17/h5-6,13-14H,2-4,7-12H2,1H3,(H,20,24)
InChIKeyPABXDSWUJQSSAA-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.69
Rot. Bonds8

About methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate

methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate (PubChem CID 135334809) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
PubChem CID135334809
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Namemethyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCCCNC(=O)c2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C19H26N4O4S/c1-26-19(25)23-11-9-22(10-12-23)8-4-2-3-7-20-18(24)15-14-16(27-21-15)17-6-5-13-28-17/h5-6,13-14H,2-4,7-12H2,1H3,(H,20,24)
InChIKeyPABXDSWUJQSSAA-UHFFFAOYSA-N
XLogP2.69
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-morpholin-4-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334778
methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
CID 135334759
N-[5-(3-methylpiperidin-1-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 163542403
6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
N-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334854
N-[5-[(3R,4R)-3-carbamoyl-4-hydroxypyrrolidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446912
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55867182
N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 176776996
N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 42821209
N-[5-[3-[(4-hydroxyoxolan-3-yl)carbamoyl]azetidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446965
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 160849837

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate (CID 135334809) is methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCCCCNC(=O)c2cc(-c3cccs3)on2)CC1.
What is the InChIKey of methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate?
The InChIKey is PABXDSWUJQSSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-26-19(25)23-11-9-22(10-12-23)8-4-2-3-7-20-18(24)15-14-16(27-21-15)17-6-5-13-28-17/h5-6,13-14H,2-4,7-12H2,1H3,(H,20,24).
What are the key properties of methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate?
methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate is sourced from PubChem (CID 135334809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).