1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide

C19H19N5O3S2 — CID 91958551

IUPAC1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide
SMILESCN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nnc(-c4ccncc4)s3)ccc21
InChIInChI=1S/C19H19N5O3S2/c1-19(2)11-16(25)24(3)15-5-4-13(10-14(15)19)29(26,27)23-18-22-21-17(28-18)12-6-8-20-9-7-12/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyVWISHLIOCCPEBX-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.05
Rot. Bonds4

About 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide

1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide (PubChem CID 91958551) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide
PubChem CID91958551
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide
SMILESCN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nnc(-c4ccncc4)s3)ccc21
InChIInChI=1S/C19H19N5O3S2/c1-19(2)11-16(25)24(3)15-5-4-13(10-14(15)19)29(26,27)23-18-22-21-17(28-18)12-6-8-20-9-7-12/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyVWISHLIOCCPEBX-UHFFFAOYSA-N
XLogP3.05
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide?
The IUPAC name of 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide (CID 91958551) is 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide.
What is the SMILES notation for 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide?
The canonical SMILES for 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide is CN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nnc(-c4ccncc4)s3)ccc21.
What is the InChIKey of 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide?
The InChIKey is VWISHLIOCCPEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-19(2)11-16(25)24(3)15-5-4-13(10-14(15)19)29(26,27)23-18-22-21-17(28-18)12-6-8-20-9-7-12/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide?
1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide has a molecular weight of 429.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide is sourced from PubChem (CID 91958551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).