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

C23H22ClN3O3S2 — CID 175922322

IUPAC3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide
SMILESNC(=O)c1ccnc(S(=O)(=O)C2CC2)c1C1CC2(CC(c3nc4cc(Cl)ccc4s3)C2)C1
InChIInChI=1S/C23H22ClN3O3S2/c24-14-1-4-18-17(7-14)27-21(31-18)13-10-23(11-13)8-12(9-23)19-16(20(25)28)5-6-26-22(19)32(29,30)15-2-3-15/h1,4-7,12-13,15H,2-3,8-11H2,(H2,25,28)
InChIKeyLPQPMTFVYGNQEJ-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.82
Rot. Bonds5

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

3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide (PubChem CID 175922322) has the molecular formula C23H22ClN3O3S2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide
PubChem CID175922322
Molecular FormulaC23H22ClN3O3S2
Molecular Weight488.03 g/mol
Exact Mass487.08
IUPAC Name3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide
SMILESNC(=O)c1ccnc(S(=O)(=O)C2CC2)c1C1CC2(CC(c3nc4cc(Cl)ccc4s3)C2)C1
InChIInChI=1S/C23H22ClN3O3S2/c24-14-1-4-18-17(7-14)27-21(31-18)13-10-23(11-13)8-12(9-23)19-16(20(25)28)5-6-26-22(19)32(29,30)15-2-3-15/h1,4-7,12-13,15H,2-3,8-11H2,(H2,25,28)
InChIKeyLPQPMTFVYGNQEJ-UHFFFAOYSA-N
XLogP4.82
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide?
The IUPAC name of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide (CID 175922322) is 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide is NC(=O)c1ccnc(S(=O)(=O)C2CC2)c1C1CC2(CC(c3nc4cc(Cl)ccc4s3)C2)C1.
What is the InChIKey of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide?
The InChIKey is LPQPMTFVYGNQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S2/c24-14-1-4-18-17(7-14)27-21(31-18)13-10-23(11-13)8-12(9-23)19-16(20(25)28)5-6-26-22(19)32(29,30)15-2-3-15/h1,4-7,12-13,15H,2-3,8-11H2,(H2,25,28).
What are the key properties of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide?
3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide has a molecular weight of 488.03 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-2-cyclopropylsulfonylpyridine-4-carboxamide is sourced from PubChem (CID 175922322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).