5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide

C18H12BrN3OS — CID 17027032

IUPAC5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C18H12BrN3OS/c1-10-8-9-15-17(22-24-21-15)16(10)20-18(23)13-6-2-5-12-11(13)4-3-7-14(12)19/h2-9H,1H3,(H,20,23)
InChIKeyKNGQAJABVRGPBO-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.17
Rot. Bonds2

About 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide

5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide (PubChem CID 17027032) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide
PubChem CID17027032
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC Name5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C18H12BrN3OS/c1-10-8-9-15-17(22-24-21-15)16(10)20-18(23)13-6-2-5-12-11(13)4-3-7-14(12)19/h2-9H,1H3,(H,20,23)
InChIKeyKNGQAJABVRGPBO-UHFFFAOYSA-N
XLogP5.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyridine-3-carboxamide
CID 2038732
5-bromo-N-(2-hydroxy-4,5-dimethylphenyl)naphthalene-1-carboxamide
CID 3491041
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
3-[(5-bromonaphthalene-1-carbonyl)amino]-4-methylbenzoic acid
CID 28668607
5-(3-chlorophenyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)furan-2-carboxamide
CID 2890095
N-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17099297
N-(4-methylphenyl)-2,1,3-benzothiadiazole-4-carboxamide
CID 42545444
5-chloro-N-(2,6-dimethylphenyl)naphthalene-1-carboxamide
CID 2993699
5-bromonaphthalene-1-carbohydrazide
CID 22115886
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)formamide
CID 168653310
5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 1298059
5-bromo-N-(1-methyltetrazol-5-yl)naphthalene-1-carboxamide
CID 925603

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide (CID 17027032) is 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide is Cc1ccc2nsnc2c1NC(=O)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide?
The InChIKey is KNGQAJABVRGPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c1-10-8-9-15-17(22-24-21-15)16(10)20-18(23)13-6-2-5-12-11(13)4-3-7-14(12)19/h2-9H,1H3,(H,20,23).
What are the key properties of 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide?
5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 17027032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).