3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide

C18H23N4OS+ — CID 9112890

IUPAC3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\c1ccsc1
InChIInChI=1S/C18H22N4OS/c23-18(20-19-14-16-7-13-24-15-16)6-8-21-9-11-22(12-10-21)17-4-2-1-3-5-17/h1-5,7,13-15H,6,8-12H2,(H,20,23)/p+1/b19-14-
InChIKeyZSBKKQYUHQLKAK-RGEXLXHISA-O
MW343.48 g/mol
LogP0.99
Rot. Bonds6

About 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide

3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide (PubChem CID 9112890) has the molecular formula C18H23N4OS+ and a molecular weight of 343.48 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
PubChem CID9112890
Molecular FormulaC18H23N4OS+
Molecular Weight343.48 g/mol
Exact Mass343.16
IUPAC Name3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\c1ccsc1
InChIInChI=1S/C18H22N4OS/c23-18(20-19-14-16-7-13-24-15-16)6-8-21-9-11-22(12-10-21)17-4-2-1-3-5-17/h1-5,7,13-15H,6,8-12H2,(H,20,23)/p+1/b19-14-
InChIKeyZSBKKQYUHQLKAK-RGEXLXHISA-O
XLogP0.99
TPSA49.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955819
N-[(Z)-naphthalen-1-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955742
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
CID 7955734
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7529901
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
CID 6910208
4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 9150931
N-(thiophen-3-ylmethylideneamino)decanamide
CID 4640197
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
CID 15703176
N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 9150982

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide?
The IUPAC name of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide (CID 9112890) is 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide is O=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\c1ccsc1.
What is the InChIKey of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide?
The InChIKey is ZSBKKQYUHQLKAK-RGEXLXHISA-O. The full InChI is InChI=1S/C18H22N4OS/c23-18(20-19-14-16-7-13-24-15-16)6-8-21-9-11-22(12-10-21)17-4-2-1-3-5-17/h1-5,7,13-15H,6,8-12H2,(H,20,23)/p+1/b19-14-.
What are the key properties of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide?
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide has a molecular weight of 343.48 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide is sourced from PubChem (CID 9112890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).