4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide

C21H27N4O3S+ — CID 9150931

IUPAC4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
SMILESO=C(CCC(=O)c1cccs1)NNC(=O)CC[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O3S/c26-18(19-7-4-16-29-19)8-9-20(27)22-23-21(28)10-11-24-12-14-25(15-13-24)17-5-2-1-3-6-17/h1-7,16H,8-15H2,(H,22,27)(H,23,28)/p+1
InChIKeyKIWLPOYKFKEJDQ-UHFFFAOYSA-O
MW415.54 g/mol
LogP0.65
Rot. Bonds8

About 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide

4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide (PubChem CID 9150931) has the molecular formula C21H27N4O3S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide.

Molecular Properties

Compound Name4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
PubChem CID9150931
Molecular FormulaC21H27N4O3S+
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC Name4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
SMILESO=C(CCC(=O)c1cccs1)NNC(=O)CC[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O3S/c26-18(19-7-4-16-29-19)8-9-20(27)22-23-21(28)10-11-24-12-14-25(15-13-24)17-5-2-1-3-6-17/h1-7,16H,8-15H2,(H,22,27)(H,23,28)/p+1
InChIKeyKIWLPOYKFKEJDQ-UHFFFAOYSA-O
XLogP0.65
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 9150982
N'-[2-(3-fluorophenyl)acetyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 7550967
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
CID 9112890
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
1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
CID 22830769
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
CID 9150830
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
CID 7550974
1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614583
N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9148319
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
CID 7955734

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide?
The IUPAC name of 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide (CID 9150931) is 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide.
What is the SMILES notation for 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide?
The canonical SMILES for 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide is O=C(CCC(=O)c1cccs1)NNC(=O)CC[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide?
The InChIKey is KIWLPOYKFKEJDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O3S/c26-18(19-7-4-16-29-19)8-9-20(27)22-23-21(28)10-11-24-12-14-25(15-13-24)17-5-2-1-3-6-17/h1-7,16H,8-15H2,(H,22,27)(H,23,28)/p+1.
What are the key properties of 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide?
4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide has a molecular weight of 415.54 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide is sourced from PubChem (CID 9150931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).