3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide

C24H27N5O3S — CID 142973777

IUPAC3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
SMILESCSc1ccc(C(=O)Nc2ccc(C)nc2C(=O)Nc2ccc(C)cn2)c(OCCCN)c1
InChIInChI=1S/C24H27N5O3S/c1-15-5-10-21(26-14-15)29-24(31)22-19(9-6-16(2)27-22)28-23(30)18-8-7-17(33-3)13-20(18)32-12-4-11-25/h5-10,13-14H,4,11-12,25H2,1-3H3,(H,28,30)(H,26,29,31)
InChIKeyJNOVJUFXMBRUEO-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.05
Rot. Bonds9

About 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide

3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 142973777) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
PubChem CID142973777
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
SMILESCSc1ccc(C(=O)Nc2ccc(C)nc2C(=O)Nc2ccc(C)cn2)c(OCCCN)c1
InChIInChI=1S/C24H27N5O3S/c1-15-5-10-21(26-14-15)29-24(31)22-19(9-6-16(2)27-22)28-23(30)18-8-7-17(33-3)13-20(18)32-12-4-11-25/h5-10,13-14H,4,11-12,25H2,1-3H3,(H,28,30)(H,26,29,31)
InChIKeyJNOVJUFXMBRUEO-UHFFFAOYSA-N
XLogP4.05
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide (CID 142973777) is 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide is CSc1ccc(C(=O)Nc2ccc(C)nc2C(=O)Nc2ccc(C)cn2)c(OCCCN)c1.
What is the InChIKey of 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
The InChIKey is JNOVJUFXMBRUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15-5-10-21(26-14-15)29-24(31)22-19(9-6-16(2)27-22)28-23(30)18-8-7-17(33-3)13-20(18)32-12-4-11-25/h5-10,13-14H,4,11-12,25H2,1-3H3,(H,28,30)(H,26,29,31).
What are the key properties of 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminopropoxy)-4-methylsulfanylbenzoyl]amino]-6-methyl-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 142973777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).