2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide

C18H22FN4O2S+ — CID 9431554

IUPAC2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN4O2S/c1-12(17(25)21-18-15(16(20)24)6-11-26-18)22-7-9-23(10-8-22)14-4-2-13(19)3-5-14/h2-6,11-12H,7-10H2,1H3,(H2,20,24)(H,21,25)/p+1/t12-/m1/s1
InChIKeyLYVMWWZMTINVMQ-GFCCVEGCSA-O
MW377.47 g/mol
LogP0.72
Rot. Bonds5

About 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide

2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 9431554) has the molecular formula C18H22FN4O2S+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide
PubChem CID9431554
Molecular FormulaC18H22FN4O2S+
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN4O2S/c1-12(17(25)21-18-15(16(20)24)6-11-26-18)22-7-9-23(10-8-22)14-4-2-13(19)3-5-14/h2-6,11-12H,7-10H2,1H3,(H2,20,24)(H,21,25)/p+1/t12-/m1/s1
InChIKeyLYVMWWZMTINVMQ-GFCCVEGCSA-O
XLogP0.72
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide (CID 9431554) is 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide is C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is LYVMWWZMTINVMQ-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H21FN4O2S/c1-12(17(25)21-18-15(16(20)24)6-11-26-18)22-7-9-23(10-8-22)14-4-2-13(19)3-5-14/h2-6,11-12H,7-10H2,1H3,(H2,20,24)(H,21,25)/p+1/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide?
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 9431554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).