1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

C19H25N4O3S+ — CID 8995289

IUPAC1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1nc2ccccc2o1
InChIInChI=1S/C19H24N4O3S/c1-13-16(14(2)23(21-13)15-8-9-27(24,25)12-15)10-22(3)11-19-20-17-6-4-5-7-18(17)26-19/h4-7,15H,8-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyOTEKLDQSAOAJSQ-OAHLLOKOSA-O
MW389.50 g/mol
LogP1.22
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (PubChem CID 8995289) has the molecular formula C19H25N4O3S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
PubChem CID8995289
Molecular FormulaC19H25N4O3S+
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1nc2ccccc2o1
InChIInChI=1S/C19H24N4O3S/c1-13-16(14(2)23(21-13)15-8-9-27(24,25)12-15)10-22(3)11-19-20-17-6-4-5-7-18(17)26-19/h4-7,15H,8-12H2,1-3H3/p+1/t15-/m1/s1
InChIKeyOTEKLDQSAOAJSQ-OAHLLOKOSA-O
XLogP1.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994588
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(2-methylphenoxy)ethyl]azanium
CID 8995014
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(N-methylanilino)-2-oxoethyl]azanium
CID 8994611
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
CID 8995340
(2,5-dimethoxyphenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995421
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 11935509
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994765

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (CID 8995289) is 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The InChIKey is OTEKLDQSAOAJSQ-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H24N4O3S/c1-13-16(14(2)23(21-13)15-8-9-27(24,25)12-15)10-22(3)11-19-20-17-6-4-5-7-18(17)26-19/h4-7,15H,8-12H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium has a molecular weight of 389.50 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is sourced from PubChem (CID 8995289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).