N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide

C14H15ClN4O3S — CID 97027772

IUPACN-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1noc([C@@H]2CC(c3ccc(Cl)s3)=NO2)n1
InChIInChI=1S/C14H15ClN4O3S/c1-7(20)17-14(2,3)13-16-12(22-19-13)9-6-8(18-21-9)10-4-5-11(15)23-10/h4-5,9H,6H2,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyNBKGVAZHNIODOK-VIFPVBQESA-N
MW354.82 g/mol
LogP3.02
Rot. Bonds4

About N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide

N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide (PubChem CID 97027772) has the molecular formula C14H15ClN4O3S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
PubChem CID97027772
Molecular FormulaC14H15ClN4O3S
Molecular Weight354.82 g/mol
Exact Mass354.06
IUPAC NameN-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1noc([C@@H]2CC(c3ccc(Cl)s3)=NO2)n1
InChIInChI=1S/C14H15ClN4O3S/c1-7(20)17-14(2,3)13-16-12(22-19-13)9-6-8(18-21-9)10-4-5-11(15)23-10/h4-5,9H,6H2,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyNBKGVAZHNIODOK-VIFPVBQESA-N
XLogP3.02
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide (CID 97027772) is N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1noc([C@@H]2CC(c3ccc(Cl)s3)=NO2)n1.
What is the InChIKey of N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The InChIKey is NBKGVAZHNIODOK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN4O3S/c1-7(20)17-14(2,3)13-16-12(22-19-13)9-6-8(18-21-9)10-4-5-11(15)23-10/h4-5,9H,6H2,1-3H3,(H,17,20)/t9-/m0/s1.
What are the key properties of N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide has a molecular weight of 354.82 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide is sourced from PubChem (CID 97027772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).