2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide

C13H17ClN4OS — CID 115432610

IUPAC2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H17ClN4OS/c1-3-13(4-2,7-15)12(19)16-10-8(14)5-6-9-11(10)18-20-17-9/h5-6H,3-4,7,15H2,1-2H3,(H,16,19)
InChIKeyAPWMUTWTOSNSDB-UHFFFAOYSA-N
MW312.83 g/mol
LogP3.05
Rot. Bonds5

About 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide

2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide (PubChem CID 115432610) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
PubChem CID115432610
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C13H17ClN4OS/c1-3-13(4-2,7-15)12(19)16-10-8(14)5-6-9-11(10)18-20-17-9/h5-6H,3-4,7,15H2,1-2H3,(H,16,19)
InChIKeyAPWMUTWTOSNSDB-UHFFFAOYSA-N
XLogP3.05
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 65474532
2-amino-N-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-2-oxoethyl]acetamide
CID 65475114
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 17335822
6-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-ethylhexanamide
CID 65473951
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzamide
CID 6471882
2-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-ethylbutanamide
CID 115431859
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
2,5-dichloro-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 17274617

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide (CID 115432610) is 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide is CCC(CC)(CN)C(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
The InChIKey is APWMUTWTOSNSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-3-13(4-2,7-15)12(19)16-10-8(14)5-6-9-11(10)18-20-17-9/h5-6H,3-4,7,15H2,1-2H3,(H,16,19).
What are the key properties of 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide?
2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide has a molecular weight of 312.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide is sourced from PubChem (CID 115432610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).