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

C18H21FN4O2S — CID 9431552

IUPAC2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(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)/t12-/m0/s1
InChIKeyLYVMWWZMTINVMQ-LBPRGKRZSA-N
MW376.46 g/mol
LogP2.14
Rot. Bonds5

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

2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 9431552) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide
PubChem CID9431552
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(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)/t12-/m0/s1
InChIKeyLYVMWWZMTINVMQ-LBPRGKRZSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide (CID 9431552) is 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide is C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is LYVMWWZMTINVMQ-LBPRGKRZSA-N. 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)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide?
2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 9431552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).