N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide

C18H21N3O3S2 — CID 89239101

IUPACN-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc3ncsc3c2)C2(CCC2)C1
InChIInChI=1S/C18H21N3O3S2/c1-2-17(22)20-13-6-9-21(18(11-13)7-3-8-18)26(23,24)14-4-5-15-16(10-14)25-12-19-15/h2,4-5,10,12-13H,1,3,6-9,11H2,(H,20,22)
InChIKeyYHQYYPLYCGDCRE-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.67
Rot. Bonds4

About N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide

N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide (PubChem CID 89239101) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
PubChem CID89239101
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc3ncsc3c2)C2(CCC2)C1
InChIInChI=1S/C18H21N3O3S2/c1-2-17(22)20-13-6-9-21(18(11-13)7-3-8-18)26(23,24)14-4-5-15-16(10-14)25-12-19-15/h2,4-5,10,12-13H,1,3,6-9,11H2,(H,20,22)
InChIKeyYHQYYPLYCGDCRE-UHFFFAOYSA-N
XLogP2.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-methoxy-3-methylphenyl)sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89238067
N-[5-[3-(piperidine-1-carbonyl)phenyl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89238356
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89238206
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
CID 89236543
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236770
N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
CID 89238533
N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89236636
N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238737
N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238910
N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89236161
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238441
1-(1,3-benzothiazol-6-ylsulfonyl)-3,3-dimethylpiperidin-4-amine
CID 120778982

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide (CID 89239101) is N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc3ncsc3c2)C2(CCC2)C1.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?
The InChIKey is YHQYYPLYCGDCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-2-17(22)20-13-6-9-21(18(11-13)7-3-8-18)26(23,24)14-4-5-15-16(10-14)25-12-19-15/h2,4-5,10,12-13H,1,3,6-9,11H2,(H,20,22).
What are the key properties of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide?
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide is sourced from PubChem (CID 89239101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).