N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

C15H13BrN4O2S — CID 30858002

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccncc2)no1)NCc1ccc(Br)s1
InChIInChI=1S/C15H13BrN4O2S/c16-12-2-1-11(23-12)9-18-13(21)3-4-14-19-15(20-22-14)10-5-7-17-8-6-10/h1-2,5-8H,3-4,9H2,(H,18,21)
InChIKeyJMQCZCDUVIBWME-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.20
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 30858002) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID30858002
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccncc2)no1)NCc1ccc(Br)s1
InChIInChI=1S/C15H13BrN4O2S/c16-12-2-1-11(23-12)9-18-13(21)3-4-14-19-15(20-22-14)10-5-7-17-8-6-10/h1-2,5-8H,3-4,9H2,(H,18,21)
InChIKeyJMQCZCDUVIBWME-UHFFFAOYSA-N
XLogP3.20
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 30858002) is N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is O=C(CCc1nc(-c2ccncc2)no1)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is JMQCZCDUVIBWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c16-12-2-1-11(23-12)9-18-13(21)3-4-14-19-15(20-22-14)10-5-7-17-8-6-10/h1-2,5-8H,3-4,9H2,(H,18,21).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 393.27 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 30858002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).