2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide

C21H22N5O3S+ — CID 143804872

IUPAC2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide
SMILESCOc1cccc(-c2[nH]c3cc(C4=NN(CC(N)=O)C(=O)SC4C)ccc3[n+]2C)c1
InChIInChI=1S/C21H21N5O3S/c1-12-19(24-26(11-18(22)27)21(28)30-12)13-7-8-17-16(10-13)23-20(25(17)2)14-5-4-6-15(9-14)29-3/h4-10,12H,11H2,1-3H3,(H2,22,27)/p+1
InChIKeySRHWHMWMUVSTSK-UHFFFAOYSA-O
MW424.51 g/mol
LogP2.41
Rot. Bonds5

About 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide

2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide (PubChem CID 143804872) has the molecular formula C21H22N5O3S+ and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide
PubChem CID143804872
Molecular FormulaC21H22N5O3S+
Molecular Weight424.51 g/mol
Exact Mass424.14
IUPAC Name2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide
SMILESCOc1cccc(-c2[nH]c3cc(C4=NN(CC(N)=O)C(=O)SC4C)ccc3[n+]2C)c1
InChIInChI=1S/C21H21N5O3S/c1-12-19(24-26(11-18(22)27)21(28)30-12)13-7-8-17-16(10-13)23-20(25(17)2)14-5-4-6-15(9-14)29-3/h4-10,12H,11H2,1-3H3,(H2,22,27)/p+1
InChIKeySRHWHMWMUVSTSK-UHFFFAOYSA-O
XLogP2.41
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-diaminophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one;5-[2-(3-methoxyphenyl)-3H-benzimidazol-5-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 157387380
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 82118916
3-ethyl-6-methyl-5-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-6H-1,3,4-thiadiazin-2-one
CID 15617571
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-methoxyphenyl)benzamide
CID 91779291
5-[4-(3-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402846
2,7-bis(3-methoxyphenyl)-9H-carbazole
CID 141312734
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
5-(5-amino-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one
CID 82445927
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
6-(3-methoxyphenyl)-1-(2-oxo-2-thiophen-2-ylethyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 134494002
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide?
The IUPAC name of 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide (CID 143804872) is 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide.
What is the SMILES notation for 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide?
The canonical SMILES for 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide is COc1cccc(-c2[nH]c3cc(C4=NN(CC(N)=O)C(=O)SC4C)ccc3[n+]2C)c1.
What is the InChIKey of 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide?
The InChIKey is SRHWHMWMUVSTSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O3S/c1-12-19(24-26(11-18(22)27)21(28)30-12)13-7-8-17-16(10-13)23-20(25(17)2)14-5-4-6-15(9-14)29-3/h4-10,12H,11H2,1-3H3,(H2,22,27)/p+1.
What are the key properties of 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide?
2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide has a molecular weight of 424.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-methoxyphenyl)-1-methyl-3H-benzimidazol-1-ium-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]acetamide is sourced from PubChem (CID 143804872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).