N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide

C19H16ClN7O3S — CID 47073906

IUPACN-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCn1c(/C=C(/Cl)c2nnc(C(=O)NCc3ccccc3)s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H16ClN7O3S/c1-26-12(22-14-13(26)15(28)23-19(30)27(14)2)8-11(20)17-24-25-18(31-17)16(29)21-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,21,29)(H,23,28,30)/b11-8+
InChIKeyMLENXAUSLPGYSZ-DHZHZOJOSA-N
MW457.90 g/mol
LogP1.48
Rot. Bonds5

About N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 47073906) has the molecular formula C19H16ClN7O3S and a molecular weight of 457.90 g/mol. Its IUPAC name is N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID47073906
Molecular FormulaC19H16ClN7O3S
Molecular Weight457.90 g/mol
Exact Mass457.07
IUPAC NameN-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCn1c(/C=C(/Cl)c2nnc(C(=O)NCc3ccccc3)s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H16ClN7O3S/c1-26-12(22-14-13(26)15(28)23-19(30)27(14)2)8-11(20)17-24-25-18(31-17)16(29)21-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,21,29)(H,23,28,30)/b11-8+
InChIKeyMLENXAUSLPGYSZ-DHZHZOJOSA-N
XLogP1.48
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533884
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
5-[(Z)-1-chloro-2-(2-chlorophenyl)ethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46583754
5-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497358
N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533898
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24561794
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497357
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
5-[(Z)-2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75362414
5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71898410

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide (CID 47073906) is N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is Cn1c(/C=C(/Cl)c2nnc(C(=O)NCc3ccccc3)s2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MLENXAUSLPGYSZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16ClN7O3S/c1-26-12(22-14-13(26)15(28)23-19(30)27(14)2)8-11(20)17-24-25-18(31-17)16(29)21-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,21,29)(H,23,28,30)/b11-8+.
What are the key properties of N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.90 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(E)-1-chloro-2-(3,7-dimethyl-2,6-dioxopurin-8-yl)ethenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 47073906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).