3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide

C23H27N5O3S — CID 58724833

IUPAC3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nsnc2NC(c2ccc3c(c2)OCO3)C(C)(C)C)c1
InChIInChI=1S/C23H27N5O3S/c1-23(2,3)19(14-9-10-17-18(12-14)31-13-30-17)25-21-20(26-32-27-21)24-16-8-6-7-15(11-16)22(29)28(4)5/h6-12,19H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyMZLSPCKGGGLHMM-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.91
Rot. Bonds6

About 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide

3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide (PubChem CID 58724833) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide
PubChem CID58724833
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nsnc2NC(c2ccc3c(c2)OCO3)C(C)(C)C)c1
InChIInChI=1S/C23H27N5O3S/c1-23(2,3)19(14-9-10-17-18(12-14)31-13-30-17)25-21-20(26-32-27-21)24-16-8-6-7-15(11-16)22(29)28(4)5/h6-12,19H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyMZLSPCKGGGLHMM-UHFFFAOYSA-N
XLogP4.91
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide (CID 58724833) is 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2nsnc2NC(c2ccc3c(c2)OCO3)C(C)(C)C)c1.
What is the InChIKey of 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is MZLSPCKGGGLHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-23(2,3)19(14-9-10-17-18(12-14)31-13-30-17)25-21-20(26-32-27-21)24-16-8-6-7-15(11-16)22(29)28(4)5/h6-12,19H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide?
3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 453.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 58724833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).