N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide

C18H27N3O3S — CID 118739375

IUPACN,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)CCN1C2(CCN(C(=O)N(C)C)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-14(2)9-11-21-18(10-12-20(13-18)17(22)19(3)4)15-7-5-6-8-16(15)25(21,23)24/h5-8,14H,9-13H2,1-4H3
InChIKeyQMAYFUQQXKESBB-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.32
Rot. Bonds3

About N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide

N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide (PubChem CID 118739375) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
PubChem CID118739375
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)CCN1C2(CCN(C(=O)N(C)C)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H27N3O3S/c1-14(2)9-11-21-18(10-12-20(13-18)17(22)19(3)4)15-7-5-6-8-16(15)25(21,23)24/h5-8,14H,9-13H2,1-4H3
InChIKeyQMAYFUQQXKESBB-UHFFFAOYSA-N
XLogP2.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide (CID 118739375) is N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide is CC(C)CCN1C2(CCN(C(=O)N(C)C)C2)c2ccccc2S1(=O)=O.
What is the InChIKey of N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is QMAYFUQQXKESBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-14(2)9-11-21-18(10-12-20(13-18)17(22)19(3)4)15-7-5-6-8-16(15)25(21,23)24/h5-8,14H,9-13H2,1-4H3.
What are the key properties of N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide?
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 118739375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).