N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide

C18H19N5O4S — CID 9374912

IUPACN-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
SMILESCCCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H19N5O4S/c1-2-9-22(12-17-20-21-18(27-17)15-4-3-10-28-15)11-16(24)19-13-5-7-14(8-6-13)23(25)26/h3-8,10H,2,9,11-12H2,1H3,(H,19,24)
InChIKeyRVWSCMQEHYTPOD-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.56
Rot. Bonds9

About N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide

N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide (PubChem CID 9374912) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
PubChem CID9374912
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
SMILESCCCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H19N5O4S/c1-2-9-22(12-17-20-21-18(27-17)15-4-3-10-28-15)11-16(24)19-13-5-7-14(8-6-13)23(25)26/h3-8,10H,2,9,11-12H2,1H3,(H,19,24)
InChIKeyRVWSCMQEHYTPOD-UHFFFAOYSA-N
XLogP3.56
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide (CID 9374912) is N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide is CCCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1nnc(-c2cccs2)o1.
What is the InChIKey of N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?
The InChIKey is RVWSCMQEHYTPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-2-9-22(12-17-20-21-18(27-17)15-4-3-10-28-15)11-16(24)19-13-5-7-14(8-6-13)23(25)26/h3-8,10H,2,9,11-12H2,1H3,(H,19,24).
What are the key properties of N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide?
N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide has a molecular weight of 401.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 9374912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).