1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

C17H21N3O3S — CID 134076576

IUPAC1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1noc(C)c1CN1CCC2(C1)c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C17H21N3O3S/c1-12-14(13(2)23-18-12)10-20-9-8-17(11-20)15-6-4-5-7-16(15)24(21,22)19(17)3/h4-7H,8-11H2,1-3H3
InChIKeyROBAEUAOFDCPQO-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.03
Rot. Bonds2

About 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide

1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (PubChem CID 134076576) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
PubChem CID134076576
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
SMILESCc1noc(C)c1CN1CCC2(C1)c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C17H21N3O3S/c1-12-14(13(2)23-18-12)10-20-9-8-17(11-20)15-6-4-5-7-16(15)24(21,22)19(17)3/h4-7H,8-11H2,1-3H3
InChIKeyROBAEUAOFDCPQO-UHFFFAOYSA-N
XLogP2.03
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134073364
4-[[(5R)-2-benzyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483058
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
CID 97438671
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-amine
CID 134078054
(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796289
3,5-dimethyl-4-[[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methyl]-1,2-oxazole
CID 165425432
2-[(1R)-1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N,N-dimethylacetamide
CID 97375836
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72919828
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
CID 75527459
3,5-dimethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,2-oxazole
CID 157019503
(5S)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2S)-2-phenylpropyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491475
4-[[(5S)-2-benzylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483078

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The IUPAC name of 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide (CID 134076576) is 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide.
What is the SMILES notation for 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The canonical SMILES for 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is Cc1noc(C)c1CN1CCC2(C1)c1ccccc1S(=O)(=O)N2C.
What is the InChIKey of 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
The InChIKey is ROBAEUAOFDCPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-14(13(2)23-18-12)10-20-9-8-17(11-20)15-6-4-5-7-16(15)24(21,22)19(17)3/h4-7H,8-11H2,1-3H3.
What are the key properties of 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide?
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide has a molecular weight of 347.44 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide is sourced from PubChem (CID 134076576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).