7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H22N8O3S — CID 59462763

IUPAC7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12
InChIInChI=1S/C26H22N8O3S/c1-13-16(14(2)35)4-5-18-17(13)6-8-19(18)30-25(37)23-10-22(31-26-28-12-29-34(23)26)24(36)27-11-15-3-7-20-21(9-15)33-38-32-20/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,27,36)(H,30,37)/t19-/m0/s1
InChIKeyWPDBBMOEHDKFGB-IBGZPJMESA-N
MW526.58 g/mol
LogP2.99
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462763) has the molecular formula C26H22N8O3S and a molecular weight of 526.58 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462763
Molecular FormulaC26H22N8O3S
Molecular Weight526.58 g/mol
Exact Mass526.15
IUPAC Name7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12
InChIInChI=1S/C26H22N8O3S/c1-13-16(14(2)35)4-5-18-17(13)6-8-19(18)30-25(37)23-10-22(31-26-28-12-29-34(23)26)24(36)27-11-15-3-7-20-21(9-15)33-38-32-20/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,27,36)(H,30,37)/t19-/m0/s1
InChIKeyWPDBBMOEHDKFGB-IBGZPJMESA-N
XLogP2.99
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462763) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nsnc3c2)nc2ncnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is WPDBBMOEHDKFGB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22N8O3S/c1-13-16(14(2)35)4-5-18-17(13)6-8-19(18)30-25(37)23-10-22(31-26-28-12-29-34(23)26)24(36)27-11-15-3-7-20-21(9-15)33-38-32-20/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,27,36)(H,30,37)/t19-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 526.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).