N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide

C19H20N6O2S — CID 140578109

IUPACN-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESO=C(NC(Oc1cccnc1)c1nnc(-c2ccccc2)s1)N1CCNCC1
InChIInChI=1S/C19H20N6O2S/c26-19(25-11-9-20-10-12-25)22-16(27-15-7-4-8-21-13-15)18-24-23-17(28-18)14-5-2-1-3-6-14/h1-8,13,16,20H,9-12H2,(H,22,26)
InChIKeyJRXQPOOZWRMRJV-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.29
Rot. Bonds5

About N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide

N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide (PubChem CID 140578109) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
PubChem CID140578109
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide
SMILESO=C(NC(Oc1cccnc1)c1nnc(-c2ccccc2)s1)N1CCNCC1
InChIInChI=1S/C19H20N6O2S/c26-19(25-11-9-20-10-12-25)22-16(27-15-7-4-8-21-13-15)18-24-23-17(28-18)14-5-2-1-3-6-14/h1-8,13,16,20H,9-12H2,(H,22,26)
InChIKeyJRXQPOOZWRMRJV-UHFFFAOYSA-N
XLogP2.29
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide (CID 140578109) is N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide is O=C(NC(Oc1cccnc1)c1nnc(-c2ccccc2)s1)N1CCNCC1.
What is the InChIKey of N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
The InChIKey is JRXQPOOZWRMRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c26-19(25-11-9-20-10-12-25)22-16(27-15-7-4-8-21-13-15)18-24-23-17(28-18)14-5-2-1-3-6-14/h1-8,13,16,20H,9-12H2,(H,22,26).
What are the key properties of N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide?
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1,3,4-thiadiazol-2-yl)-pyridin-3-yloxymethyl]piperazine-1-carboxamide is sourced from PubChem (CID 140578109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).