N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide

C18H23N3O3S2 — CID 89238206

IUPACN-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc3ncsc3c2)C1(C)C
InChIInChI=1S/C18H23N3O3S2/c1-6-16(22)20-15-10-17(2,3)21(18(15,4)5)26(23,24)12-7-8-13-14(9-12)25-11-19-13/h6-9,11,15H,1,10H2,2-5H3,(H,20,22)
InChIKeyHPIHPOGEZWBWML-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.92
Rot. Bonds4

About N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide

N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 89238206) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
PubChem CID89238206
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc3ncsc3c2)C1(C)C
InChIInChI=1S/C18H23N3O3S2/c1-6-16(22)20-15-10-17(2,3)21(18(15,4)5)26(23,24)12-7-8-13-14(9-12)25-11-19-13/h6-9,11,15H,1,10H2,2-5H3,(H,20,22)
InChIKeyHPIHPOGEZWBWML-UHFFFAOYSA-N
XLogP2.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide (CID 89238206) is N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc3ncsc3c2)C1(C)C.
What is the InChIKey of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
The InChIKey is HPIHPOGEZWBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-6-16(22)20-15-10-17(2,3)21(18(15,4)5)26(23,24)12-7-8-13-14(9-12)25-11-19-13/h6-9,11,15H,1,10H2,2-5H3,(H,20,22).
What are the key properties of N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide?
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 393.53 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89238206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).