N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide

C15H28FN3O2S — CID 70085462

IUPACN-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1
InChIInChI=1S/C15H28FN3O2S/c1-12(20)18-14(11-22-10-2-7-17)15(21)19-8-4-13(3-6-16)5-9-19/h13-14H,2-11,17H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyMFWDHARWVFOODQ-AWEZNQCLSA-N
MW333.47 g/mol
LogP1.17
Rot. Bonds9

About N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 70085462) has the molecular formula C15H28FN3O2S and a molecular weight of 333.47 g/mol. Its IUPAC name is N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID70085462
Molecular FormulaC15H28FN3O2S
Molecular Weight333.47 g/mol
Exact Mass333.19
IUPAC NameN-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1
InChIInChI=1S/C15H28FN3O2S/c1-12(20)18-14(11-22-10-2-7-17)15(21)19-8-4-13(3-6-16)5-9-19/h13-14H,2-11,17H2,1H3,(H,18,20)/t14-/m0/s1
InChIKeyMFWDHARWVFOODQ-AWEZNQCLSA-N
XLogP1.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide (CID 70085462) is N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](CSCCCN)C(=O)N1CCC(CCF)CC1.
What is the InChIKey of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is MFWDHARWVFOODQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28FN3O2S/c1-12(20)18-14(11-22-10-2-7-17)15(21)19-8-4-13(3-6-16)5-9-19/h13-14H,2-11,17H2,1H3,(H,18,20)/t14-/m0/s1.
What are the key properties of N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 333.47 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 70085462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).