1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide

C17H20N4O4S2 — CID 30833818

IUPAC1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)[C@@H](C#N)c2nc(C)cs2)c1
InChIInChI=1S/C17H20N4O4S2/c1-4-21(5-2)27(24,25)13-6-7-16(23)20(9-13)10-15(22)14(8-18)17-19-12(3)11-26-17/h6-7,9,11,14H,4-5,10H2,1-3H3/t14-/m1/s1
InChIKeyGHMWQMGIEPQUNX-CQSZACIVSA-N
MW408.51 g/mol
LogP1.52
Rot. Bonds8

About 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide

1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide (PubChem CID 30833818) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide.

Molecular Properties

Compound Name1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
PubChem CID30833818
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)[C@@H](C#N)c2nc(C)cs2)c1
InChIInChI=1S/C17H20N4O4S2/c1-4-21(5-2)27(24,25)13-6-7-16(23)20(9-13)10-15(22)14(8-18)17-19-12(3)11-26-17/h6-7,9,11,14H,4-5,10H2,1-3H3/t14-/m1/s1
InChIKeyGHMWQMGIEPQUNX-CQSZACIVSA-N
XLogP1.52
TPSA113.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
The IUPAC name of 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide (CID 30833818) is 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide.
What is the SMILES notation for 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
The canonical SMILES for 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)[C@@H](C#N)c2nc(C)cs2)c1.
What is the InChIKey of 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
The InChIKey is GHMWQMGIEPQUNX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-4-21(5-2)27(24,25)13-6-7-16(23)20(9-13)10-15(22)14(8-18)17-19-12(3)11-26-17/h6-7,9,11,14H,4-5,10H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide has a molecular weight of 408.51 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide is sourced from PubChem (CID 30833818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).