2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide

C22H32N4O2S — CID 68974012

IUPAC2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
SMILESC[C@H](CCN)N1CCC(N(Cc2ccsc2)c2ccc(OCC(N)=O)cc2)CC1
InChIInChI=1S/C22H32N4O2S/c1-17(6-10-23)25-11-7-20(8-12-25)26(14-18-9-13-29-16-18)19-2-4-21(5-3-19)28-15-22(24)27/h2-5,9,13,16-17,20H,6-8,10-12,14-15,23H2,1H3,(H2,24,27)/t17-/m1/s1
InChIKeyCRAWETDTEMOVRC-QGZVFWFLSA-N
MW416.59 g/mol
LogP2.82
Rot. Bonds10

About 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide

2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide (PubChem CID 68974012) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
PubChem CID68974012
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
SMILESC[C@H](CCN)N1CCC(N(Cc2ccsc2)c2ccc(OCC(N)=O)cc2)CC1
InChIInChI=1S/C22H32N4O2S/c1-17(6-10-23)25-11-7-20(8-12-25)26(14-18-9-13-29-16-18)19-2-4-21(5-3-19)28-15-22(24)27/h2-5,9,13,16-17,20H,6-8,10-12,14-15,23H2,1H3,(H2,24,27)/t17-/m1/s1
InChIKeyCRAWETDTEMOVRC-QGZVFWFLSA-N
XLogP2.82
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide with MolForge

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Related Compounds

4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
CID 68970752
(3R)-3-[4-[(6-ethoxy-3-pyridinyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butanamide
CID 68968829
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-3-cyclohexyl-N-(thiophen-3-ylmethyl)propanamide
CID 68774007
3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971925
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-3-pyridin-4-yl-N-(thiophen-3-ylmethyl)propanamide
CID 68774075
methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate
CID 76566952
[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87639007
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320
4-(2-amino-2-oxoethoxy)-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18117382
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
CID 68970186
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide
CID 87569578

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide?
The IUPAC name of 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide (CID 68974012) is 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide is C[C@H](CCN)N1CCC(N(Cc2ccsc2)c2ccc(OCC(N)=O)cc2)CC1.
What is the InChIKey of 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide?
The InChIKey is CRAWETDTEMOVRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-17(6-10-23)25-11-7-20(8-12-25)26(14-18-9-13-29-16-18)19-2-4-21(5-3-19)28-15-22(24)27/h2-5,9,13,16-17,20H,6-8,10-12,14-15,23H2,1H3,(H2,24,27)/t17-/m1/s1.
What are the key properties of 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide?
2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide has a molecular weight of 416.59 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide is sourced from PubChem (CID 68974012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).