N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide

C22H22N4O3S — CID 46870767

IUPACN-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
SMILESCCCCC(NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1)C(=O)C(N)=O
InChIInChI=1S/C22H22N4O3S/c1-2-3-11-16(19(27)20(23)28)25-21(29)15-10-7-12-24-18(15)17-13-30-22(26-17)14-8-5-4-6-9-14/h4-10,12-13,16H,2-3,11H2,1H3,(H2,23,28)(H,25,29)
InChIKeyQSVMHCCIIRLTCQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.22
Rot. Bonds9

About N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide

N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide (PubChem CID 46870767) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
PubChem CID46870767
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
SMILESCCCCC(NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1)C(=O)C(N)=O
InChIInChI=1S/C22H22N4O3S/c1-2-3-11-16(19(27)20(23)28)25-21(29)15-10-7-12-24-18(15)17-13-30-22(26-17)14-8-5-4-6-9-14/h4-10,12-13,16H,2-3,11H2,1H3,(H2,23,28)(H,25,29)
InChIKeyQSVMHCCIIRLTCQ-UHFFFAOYSA-N
XLogP3.22
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide (CID 46870767) is N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide is CCCCC(NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide?
The InChIKey is QSVMHCCIIRLTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-2-3-11-16(19(27)20(23)28)25-21(29)15-10-7-12-24-18(15)17-13-30-22(26-17)14-8-5-4-6-9-14/h4-10,12-13,16H,2-3,11H2,1H3,(H2,23,28)(H,25,29).
What are the key properties of N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide?
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 46870767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).