N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide

C21H21ClN4O2S2 — CID 168664505

IUPACN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4s2)C3)ccn1
InChIInChI=1S/C21H21ClN4O2S2/c1-30(23,28)18-6-12(4-5-24-18)19(27)25-15-10-21(11-15)8-13(9-21)20-26-16-7-14(22)2-3-17(16)29-20/h2-7,13,15,23H,8-11H2,1H3,(H,25,27)
InChIKeyJYOBKNAJLWEAHQ-UHFFFAOYSA-N
MW461.01 g/mol
LogP4.84
Rot. Bonds4

About N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide

N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide (PubChem CID 168664505) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide
PubChem CID168664505
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC NameN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4s2)C3)ccn1
InChIInChI=1S/C21H21ClN4O2S2/c1-30(23,28)18-6-12(4-5-24-18)19(27)25-15-10-21(11-15)8-13(9-21)20-26-16-7-14(22)2-3-17(16)29-20/h2-7,13,15,23H,8-11H2,1H3,(H,25,27)
InChIKeyJYOBKNAJLWEAHQ-UHFFFAOYSA-N
XLogP4.84
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide (CID 168664505) is N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide is [H]N=S(C)(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4s2)C3)ccn1.
What is the InChIKey of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide?
The InChIKey is JYOBKNAJLWEAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-30(23,28)18-6-12(4-5-24-18)19(27)25-15-10-21(11-15)8-13(9-21)20-26-16-7-14(22)2-3-17(16)29-20/h2-7,13,15,23H,8-11H2,1H3,(H,25,27).
What are the key properties of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide?
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide is sourced from PubChem (CID 168664505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).