N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide

C18H25N3O4S2 — CID 90213845

IUPACN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide
SMILESCC(C)CSc1nc(C(=O)NC2(CC(N)=O)CS(=O)(=O)C2)ccc1C1CC1
InChIInChI=1S/C18H25N3O4S2/c1-11(2)8-26-17-13(12-3-4-12)5-6-14(20-17)16(23)21-18(7-15(19)22)9-27(24,25)10-18/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,22)(H,21,23)
InChIKeyFRFNJAPOKUGIRN-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.48
Rot. Bonds8

About N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide

N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide (PubChem CID 90213845) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide
PubChem CID90213845
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide
SMILESCC(C)CSc1nc(C(=O)NC2(CC(N)=O)CS(=O)(=O)C2)ccc1C1CC1
InChIInChI=1S/C18H25N3O4S2/c1-11(2)8-26-17-13(12-3-4-12)5-6-14(20-17)16(23)21-18(7-15(19)22)9-27(24,25)10-18/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,22)(H,21,23)
InChIKeyFRFNJAPOKUGIRN-UHFFFAOYSA-N
XLogP1.48
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide (CID 90213845) is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide is CC(C)CSc1nc(C(=O)NC2(CC(N)=O)CS(=O)(=O)C2)ccc1C1CC1.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide?
The InChIKey is FRFNJAPOKUGIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-11(2)8-26-17-13(12-3-4-12)5-6-14(20-17)16(23)21-18(7-15(19)22)9-27(24,25)10-18/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,22)(H,21,23).
What are the key properties of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide?
N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-6-(2-methylpropylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 90213845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).