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

C19H21ClN5OS+ — CID 2031433

IUPACN-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC[NH+]1CCN(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)/p+1
InChIKeyUHLHPBGWMOSRGV-UHFFFAOYSA-O
MW402.93 g/mol
LogP2.32
Rot. Bonds4

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

N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 2031433) has the molecular formula C19H21ClN5OS+ and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID2031433
Molecular FormulaC19H21ClN5OS+
Molecular Weight402.93 g/mol
Exact Mass402.11
IUPAC NameN-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCC[NH+]1CCN(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)/p+1
InChIKeyUHLHPBGWMOSRGV-UHFFFAOYSA-O
XLogP2.32
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313981
N-(3-chloro-2-piperidin-1-ylphenyl)-4-methylbenzamide
CID 952476
N-(3-chloro-2-piperidin-1-ylphenyl)benzamide
CID 952564
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-fluorobenzamide
CID 1252929
4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide
CID 4000816
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-[(2S)-butan-2-yl]oxybenzamide
CID 41316307
N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 798045
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 5030809

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 2031433) is N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1.
What is the InChIKey of N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is UHLHPBGWMOSRGV-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 2031433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).