[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone

C21H27N3O4S2 — CID 166794029

IUPAC[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
SMILESNCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)C[C@@H](c3ccccc3)C2)s1
InChIInChI=1S/C21H27N3O4S2/c22-13-19-6-7-20(29-19)30(26,27)24-14-17(16-4-2-1-3-5-16)12-18(15-24)21(25)23-8-10-28-11-9-23/h1-7,17-18H,8-15,22H2/t17-,18+/m1/s1
InChIKeyNCOHHKPCXJYGPO-MSOLQXFVSA-N
MW449.60 g/mol
LogP1.86
Rot. Bonds5

About [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone

[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 166794029) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID166794029
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
SMILESNCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)C[C@@H](c3ccccc3)C2)s1
InChIInChI=1S/C21H27N3O4S2/c22-13-19-6-7-20(29-19)30(26,27)24-14-17(16-4-2-1-3-5-16)12-18(15-24)21(25)23-8-10-28-11-9-23/h1-7,17-18H,8-15,22H2/t17-,18+/m1/s1
InChIKeyNCOHHKPCXJYGPO-MSOLQXFVSA-N
XLogP1.86
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 175837157
[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 169276257
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808702
[(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808760
morpholin-4-yl-(5-phenylpiperidin-3-yl)methanone
CID 166794041
[4-[5-(aminomethyl)thiophen-2-yl]sulfonylmorpholin-2-yl]methanol
CID 81204690
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 169276276
1-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-[(1R)-1-phenylethyl]urea
CID 41191153
1-[3-(3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 46166988
N-[[5-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 2815642

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone (CID 166794029) is [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone is NCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCOCC3)C[C@@H](c3ccccc3)C2)s1.
What is the InChIKey of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is NCOHHKPCXJYGPO-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c22-13-19-6-7-20(29-19)30(26,27)24-14-17(16-4-2-1-3-5-16)12-18(15-24)21(25)23-8-10-28-11-9-23/h1-7,17-18H,8-15,22H2/t17-,18+/m1/s1.
What are the key properties of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone?
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 449.60 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 166794029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).