4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide

C16H24FN3O2S — CID 100750755

IUPAC4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)NC[C@H](C)SC)CC2)ccc1F
InChIInChI=1S/C16H24FN3O2S/c1-12(23-3)11-18-16(21)20-8-6-19(7-9-20)13-4-5-14(17)15(10-13)22-2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyLINWMYKYPZFNMW-LBPRGKRZSA-N
MW341.45 g/mol
LogP2.42
Rot. Bonds5

About 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide

4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide (PubChem CID 100750755) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide
PubChem CID100750755
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Name4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)NC[C@H](C)SC)CC2)ccc1F
InChIInChI=1S/C16H24FN3O2S/c1-12(23-3)11-18-16(21)20-8-6-19(7-9-20)13-4-5-14(17)15(10-13)22-2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyLINWMYKYPZFNMW-LBPRGKRZSA-N
XLogP2.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-3-methoxy-2-methylpropyl]piperazine-1-carboxamide
CID 124852030
4-(4-fluoro-3-methoxyphenyl)-N-(morpholin-2-ylmethyl)piperazine-1-carboxamide
CID 167957043
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
4-(3,4-dimethoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 113110884
4-(3,4-difluorophenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106366
4-(4-chloro-2,5-dimethoxyphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104137
[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 146122341
4-(3,4-dimethoxyphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110199
4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106510
N-[(2,5-difluorophenyl)methyl]-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 70802653
[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110363823

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide (CID 100750755) is 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)NC[C@H](C)SC)CC2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide?
The InChIKey is LINWMYKYPZFNMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-12(23-3)11-18-16(21)20-8-6-19(7-9-20)13-4-5-14(17)15(10-13)22-2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide?
4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)-N-[(2S)-2-methylsulfanylpropyl]piperazine-1-carboxamide is sourced from PubChem (CID 100750755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).