N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C19H20ClN5OS — CID 2031434

IUPACN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1
InChIInChI=1S/C19H20ClN5OS/c1-2-24-8-10-25(11-9-24)18-14(20)4-3-5-16(18)21-19(26)13-6-7-15-17(12-13)23-27-22-15/h3-7,12H,2,8-11H2,1H3,(H,21,26)
InChIKeyUHLHPBGWMOSRGV-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.74
Rot. Bonds4

About N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 2031434) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID2031434
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC NameN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1
InChIInChI=1S/C19H20ClN5OS/c1-2-24-8-10-25(11-9-24)18-14(20)4-3-5-16(18)21-19(26)13-6-7-15-17(12-13)23-27-22-15/h3-7,12H,2,8-11H2,1H3,(H,21,26)
InChIKeyUHLHPBGWMOSRGV-UHFFFAOYSA-N
XLogP3.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 2031434) is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1.
What is the InChIKey of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is UHLHPBGWMOSRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-2-24-8-10-25(11-9-24)18-14(20)4-3-5-16(18)21-19(26)13-6-7-15-17(12-13)23-27-22-15/h3-7,12H,2,8-11H2,1H3,(H,21,26).
What are the key properties of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 2031434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).