3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide

C25H31N5O4S — CID 71069399

IUPAC3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide
SMILESCc1ccc(N(C)c2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c(O)c1C(=O)N(C)C
InChIInChI=1S/C25H31N5O4S/c1-14-8-10-16(20(31)19(14)24(32)29(5)6)30(7)23-22(27-35-28-23)26-21(25(2,3)4)15-9-11-17-18(12-15)34-13-33-17/h8-12,21,31H,13H2,1-7H3,(H,26,27)/t21-/m0/s1
InChIKeyIUMWHLUNOSNOAJ-NRFANRHFSA-N
MW497.62 g/mol
LogP4.95
Rot. Bonds6

About 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide (PubChem CID 71069399) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide
PubChem CID71069399
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide
SMILESCc1ccc(N(C)c2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c(O)c1C(=O)N(C)C
InChIInChI=1S/C25H31N5O4S/c1-14-8-10-16(20(31)19(14)24(32)29(5)6)30(7)23-22(27-35-28-23)26-21(25(2,3)4)15-9-11-17-18(12-15)34-13-33-17/h8-12,21,31H,13H2,1-7H3,(H,26,27)/t21-/m0/s1
InChIKeyIUMWHLUNOSNOAJ-NRFANRHFSA-N
XLogP4.95
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide?
The IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide (CID 71069399) is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide.
What is the SMILES notation for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide?
The canonical SMILES for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide is Cc1ccc(N(C)c2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c(O)c1C(=O)N(C)C.
What is the InChIKey of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide?
The InChIKey is IUMWHLUNOSNOAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-14-8-10-16(20(31)19(14)24(32)29(5)6)30(7)23-22(27-35-28-23)26-21(25(2,3)4)15-9-11-17-18(12-15)34-13-33-17/h8-12,21,31H,13H2,1-7H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide?
3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide has a molecular weight of 497.62 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]-methylamino]-2-hydroxy-N,N,6-trimethylbenzamide is sourced from PubChem (CID 71069399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).