(2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide

C18H20FN4OS+ — CID 9431549

IUPAC(2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN4OS/c1-13(17(24)21-18-14(12-20)6-11-25-18)22-7-9-23(10-8-22)16-4-2-15(19)3-5-16/h2-6,11,13H,7-10H2,1H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyUTJNLWYHMLPYBL-CYBMUJFWSA-O
MW359.45 g/mol
LogP1.49
Rot. Bonds4

About (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9431549) has the molecular formula C18H20FN4OS+ and a molecular weight of 359.45 g/mol. Its IUPAC name is (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9431549
Molecular FormulaC18H20FN4OS+
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN4OS/c1-13(17(24)21-18-14(12-20)6-11-25-18)22-7-9-23(10-8-22)16-4-2-15(19)3-5-16/h2-6,11,13H,7-10H2,1H3,(H,21,24)/p+1/t13-/m1/s1
InChIKeyUTJNLWYHMLPYBL-CYBMUJFWSA-O
XLogP1.49
TPSA60.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide (CID 9431549) is (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)Nc1sccc1C#N)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is UTJNLWYHMLPYBL-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H19FN4OS/c1-13(17(24)21-18-14(12-20)6-11-25-18)22-7-9-23(10-8-22)16-4-2-15(19)3-5-16/h2-6,11,13H,7-10H2,1H3,(H,21,24)/p+1/t13-/m1/s1.
What are the key properties of (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 359.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanothiophen-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9431549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).