3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C13H10ClN3O3 — CID 106406647

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESO=C(NCc1ncon1)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C13H10ClN3O3/c14-11-6-10(4-3-9(11)2-1-5-18)13(19)15-7-12-16-8-20-17-12/h3-4,6,8,18H,5,7H2,(H,15,19)
InChIKeyKVZGPSMUFJPSMU-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.00
Rot. Bonds3

About 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106406647) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106406647
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESO=C(NCc1ncon1)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C13H10ClN3O3/c14-11-6-10(4-3-9(11)2-1-5-18)13(19)15-7-12-16-8-20-17-12/h3-4,6,8,18H,5,7H2,(H,15,19)
InChIKeyKVZGPSMUFJPSMU-UHFFFAOYSA-N
XLogP1.00
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
4-(4-hydroxybut-1-ynyl)-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406653
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81292831
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872719
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406637
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406839
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
3-chloro-N-(5-chloro-2-pyridinyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81291280
3-amino-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408394
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106406647) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is O=C(NCc1ncon1)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is KVZGPSMUFJPSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-11-6-10(4-3-9(11)2-1-5-18)13(19)15-7-12-16-8-20-17-12/h3-4,6,8,18H,5,7H2,(H,15,19).
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 291.69 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106406647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).