6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C24H20N8O4S — CID 143273153

IUPAC6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc2nsnc2c1)c1cc(C(=O)N[C@H]2CCC3=CC(c4noc(=O)[nH]4)CC=C32)ncn1
InChIInChI=1S/C24H20N8O4S/c33-22(25-10-12-1-5-17-18(7-12)32-37-31-17)19-9-20(27-11-26-19)23(34)28-16-6-3-13-8-14(2-4-15(13)16)21-29-24(35)36-30-21/h1,4-5,7-9,11,14,16H,2-3,6,10H2,(H,25,33)(H,28,34)(H,29,30,35)/t14?,16-/m0/s1
InChIKeyWWPBCCNEYKSDRW-WMCAAGNKSA-N
MW516.54 g/mol
LogP2.02
Rot. Bonds6

About 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273153) has the molecular formula C24H20N8O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID143273153
Molecular FormulaC24H20N8O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc2nsnc2c1)c1cc(C(=O)N[C@H]2CCC3=CC(c4noc(=O)[nH]4)CC=C32)ncn1
InChIInChI=1S/C24H20N8O4S/c33-22(25-10-12-1-5-17-18(7-12)32-37-31-17)19-9-20(27-11-26-19)23(34)28-16-6-3-13-8-14(2-4-15(13)16)21-29-24(35)36-30-21/h1,4-5,7-9,11,14,16H,2-3,6,10H2,(H,25,33)(H,28,34)(H,29,30,35)/t14?,16-/m0/s1
InChIKeyWWPBCCNEYKSDRW-WMCAAGNKSA-N
XLogP2.02
TPSA168.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143272704
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460866
6-N-[[1-[2-(methylamino)-3,4-dioxocyclobuten-1-yl]indazol-6-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143272940
trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide
CID 72919949
4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686252
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-4,4-difluoro-1,3-dihydroisoquinolin-7-yl]methyl]-4-N-[(1S)-4-methyl-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143272639
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6S)-2-(1H-1,2,4-triazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]pyrimidine-4,6-dicarboxamide
CID 58686033
6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686852
6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 143273439
6-N-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]-4-N-[(1S,2E,4E,6E)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclonona-2,4,6-trien-1-yl]pyrimidine-4,6-dicarboxamide
CID 143273065
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686204

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 143273153) is 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc2nsnc2c1)c1cc(C(=O)N[C@H]2CCC3=CC(c4noc(=O)[nH]4)CC=C32)ncn1.
What is the InChIKey of 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is WWPBCCNEYKSDRW-WMCAAGNKSA-N. The full InChI is InChI=1S/C24H20N8O4S/c33-22(25-10-12-1-5-17-18(7-12)32-37-31-17)19-9-20(27-11-26-19)23(34)28-16-6-3-13-8-14(2-4-15(13)16)21-29-24(35)36-30-21/h1,4-5,7-9,11,14,16H,2-3,6,10H2,(H,25,33)(H,28,34)(H,29,30,35)/t14?,16-/m0/s1.
What are the key properties of 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 516.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-N-[(1S)-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2,3,5,6-tetrahydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).