N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H21N3O4S2 — CID 4163586

IUPACN-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)C1CC2C=CC1C2
InChIInChI=1S/C19H21N3O4S2/c23-18(15-10-12-1-2-13(15)9-12)21-19-20-16-4-3-14(11-17(16)27-19)28(24,25)22-5-7-26-8-6-22/h1-4,11-13,15H,5-10H2,(H,20,21,23)
InChIKeyZWBHOSSDXWXFHA-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.47
Rot. Bonds4

About N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 4163586) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID4163586
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)C1CC2C=CC1C2
InChIInChI=1S/C19H21N3O4S2/c23-18(15-10-12-1-2-13(15)9-12)21-19-20-16-4-3-14(11-17(16)27-19)28(24,25)22-5-7-26-8-6-22/h1-4,11-13,15H,5-10H2,(H,20,21,23)
InChIKeyZWBHOSSDXWXFHA-UHFFFAOYSA-N
XLogP2.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
(1S,2R,4R)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 7150391
(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98150599
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
2-ethyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 4057276
(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98291832
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4107859
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853367
1-amino-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
CID 154604273
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 26243825
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 847943
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 3530771

Frequently Asked Questions

What is the IUPAC name of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 4163586) is N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)C1CC2C=CC1C2.
What is the InChIKey of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is ZWBHOSSDXWXFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c23-18(15-10-12-1-2-13(15)9-12)21-19-20-16-4-3-14(11-17(16)27-19)28(24,25)22-5-7-26-8-6-22/h1-4,11-13,15H,5-10H2,(H,20,21,23).
What are the key properties of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 4163586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).