N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide

C16H17Cl2N3O3S — CID 23204760

IUPACN-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide
SMILESCCC(OC)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)cnc1SC
InChIInChI=1S/C16H17Cl2N3O3S/c1-4-13(23-2)24-12-5-9(6-20-16(12)25-3)15(22)21-14-10(17)7-19-8-11(14)18/h5-8,13H,4H2,1-3H3,(H,19,21,22)
InChIKeyDTCNAECYISCGFF-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.52
Rot. Bonds7

About N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide

N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide (PubChem CID 23204760) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide
PubChem CID23204760
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide
SMILESCCC(OC)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)cnc1SC
InChIInChI=1S/C16H17Cl2N3O3S/c1-4-13(23-2)24-12-5-9(6-20-16(12)25-3)15(22)21-14-10(17)7-19-8-11(14)18/h5-8,13H,4H2,1-3H3,(H,19,21,22)
InChIKeyDTCNAECYISCGFF-UHFFFAOYSA-N
XLogP4.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide (CID 23204760) is N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide is CCC(OC)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)cnc1SC.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide?
The InChIKey is DTCNAECYISCGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-4-13(23-2)24-12-5-9(6-20-16(12)25-3)15(22)21-14-10(17)7-19-8-11(14)18/h5-8,13H,4H2,1-3H3,(H,19,21,22).
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide?
N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide has a molecular weight of 402.30 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-5-(1-methoxypropoxy)-6-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 23204760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).