N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide

C22H22N6O4S2 — CID 177113736

IUPACN-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide
SMILESCOc1c(-c2nsc(N)n2)cc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N6O4S2/c1-22(2,3)16-11-13(18-26-21(23)33-27-18)17(32-4)20(25-16)34(30,31)28-19(29)15-10-9-12-7-5-6-8-14(12)24-15/h5-11H,1-4H3,(H,28,29)(H2,23,26,27)
InChIKeyUPQULMLODQVBBW-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.16
Rot. Bonds5

About N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide

N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide (PubChem CID 177113736) has the molecular formula C22H22N6O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide
PubChem CID177113736
Molecular FormulaC22H22N6O4S2
Molecular Weight498.59 g/mol
Exact Mass498.11
IUPAC NameN-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide
SMILESCOc1c(-c2nsc(N)n2)cc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C22H22N6O4S2/c1-22(2,3)16-11-13(18-26-21(23)33-27-18)17(32-4)20(25-16)34(30,31)28-19(29)15-10-9-12-7-5-6-8-14(12)24-15/h5-11H,1-4H3,(H,28,29)(H2,23,26,27)
InChIKeyUPQULMLODQVBBW-UHFFFAOYSA-N
XLogP3.16
TPSA150.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide?
The IUPAC name of N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide (CID 177113736) is N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide is COc1c(-c2nsc(N)n2)cc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide?
The InChIKey is UPQULMLODQVBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S2/c1-22(2,3)16-11-13(18-26-21(23)33-27-18)17(32-4)20(25-16)34(30,31)28-19(29)15-10-9-12-7-5-6-8-14(12)24-15/h5-11H,1-4H3,(H,28,29)(H2,23,26,27).
What are the key properties of N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide?
N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-amino-1,2,4-thiadiazol-3-yl)-6-tert-butyl-3-methoxy-2-pyridinyl]sulfonyl]quinoline-2-carboxamide is sourced from PubChem (CID 177113736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).