N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide

C19H21N3O6S — CID 90202406

IUPACN-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(C3CC3)c(OCC3CCCO3)n2)C(=O)SC1=O
InChIInChI=1S/C19H21N3O6S/c20-14(23)8-19(17(25)29-18(19)26)22-15(24)13-6-5-12(10-3-4-10)16(21-13)28-9-11-2-1-7-27-11/h5-6,10-11H,1-4,7-9H2,(H2,20,23)(H,22,24)
InChIKeyRDWIXJKOKDEYHE-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.66
Rot. Bonds8

About N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide

N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide (PubChem CID 90202406) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide
PubChem CID90202406
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(C3CC3)c(OCC3CCCO3)n2)C(=O)SC1=O
InChIInChI=1S/C19H21N3O6S/c20-14(23)8-19(17(25)29-18(19)26)22-15(24)13-6-5-12(10-3-4-10)16(21-13)28-9-11-2-1-7-27-11/h5-6,10-11H,1-4,7-9H2,(H2,20,23)(H,22,24)
InChIKeyRDWIXJKOKDEYHE-UHFFFAOYSA-N
XLogP0.66
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[5-cyclopropyl-6-(oxolan-2-ylmethoxy)-2-pyridinyl] N-tert-butylcarbamate
CID 121347296
6-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2,6-dicarboxamide
CID 102561239
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-5-cyclopropyl-6-(cyclopropylmethoxy)pyridine-2-carboxamide
CID 71087216
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561
5-cyclopropyl-6-(cyclopropylmethoxy)-N-(3-ethyl-4-oxohexan-3-yl)pyridine-2-carboxamide
CID 148777129
methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
CID 131992608
6-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyridazine-3-carboxamide
CID 60521562
N-(2-amino-2-ethylbutyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 119641383
2-(oxolan-2-ylmethoxy)benzamide
CID 24633130
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441
6-(oxan-2-ylmethoxy)pyridine-2-carboxylic acid
CID 53256658

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide (CID 90202406) is N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide is NC(=O)CC1(NC(=O)c2ccc(C3CC3)c(OCC3CCCO3)n2)C(=O)SC1=O.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide?
The InChIKey is RDWIXJKOKDEYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c20-14(23)8-19(17(25)29-18(19)26)22-15(24)13-6-5-12(10-3-4-10)16(21-13)28-9-11-2-1-7-27-11/h5-6,10-11H,1-4,7-9H2,(H2,20,23)(H,22,24).
What are the key properties of N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide?
N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-2,4-dioxothietan-3-yl]-5-cyclopropyl-6-(oxolan-2-ylmethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 90202406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).