5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide

C18H22ClN4O2S+ — CID 9150982

IUPAC5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H21ClN4O2S/c19-16-7-6-15(26-16)18(25)21-20-17(24)8-9-22-10-12-23(13-11-22)14-4-2-1-3-5-14/h1-7H,8-13H2,(H,20,24)(H,21,25)/p+1
InChIKeyJYZZVQNRWWPAAW-UHFFFAOYSA-O
MW393.92 g/mol
LogP0.96
Rot. Bonds5

About 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide

5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide (PubChem CID 9150982) has the molecular formula C18H22ClN4O2S+ and a molecular weight of 393.92 g/mol. Its IUPAC name is 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
PubChem CID9150982
Molecular FormulaC18H22ClN4O2S+
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC Name5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H21ClN4O2S/c19-16-7-6-15(26-16)18(25)21-20-17(24)8-9-22-10-12-23(13-11-22)14-4-2-1-3-5-14/h1-7H,8-13H2,(H,20,24)(H,21,25)/p+1
InChIKeyJYZZVQNRWWPAAW-UHFFFAOYSA-O
XLogP0.96
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 9150931
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
3,5-dimethyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-1,2-oxazole-4-carbohydrazide
CID 2649187
4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891743
5-methyl-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 26523718
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
CID 9150830
1-(3,5-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614651
5-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]thiophene-2-carboxamide
CID 38449040
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
CID 9112890
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
CID 7550974
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614583

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide (CID 9150982) is 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide is O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide?
The InChIKey is JYZZVQNRWWPAAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN4O2S/c19-16-7-6-15(26-16)18(25)21-20-17(24)8-9-22-10-12-23(13-11-22)14-4-2-1-3-5-14/h1-7H,8-13H2,(H,20,24)(H,21,25)/p+1.
What are the key properties of 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide?
5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide has a molecular weight of 393.92 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 9150982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).