[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone

C22H29N3O3S2 — CID 175837157

IUPAC[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone
SMILESNCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)CC(c3ccccc3)C2)s1
InChIInChI=1S/C22H29N3O3S2/c23-14-20-9-10-21(29-20)30(27,28)25-15-18(17-7-3-1-4-8-17)13-19(16-25)22(26)24-11-5-2-6-12-24/h1,3-4,7-10,18-19H,2,5-6,11-16,23H2
InChIKeyFMRQLBZVCZCOPR-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.01
Rot. Bonds5

About [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone

[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 175837157) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID175837157
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone
SMILESNCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)CC(c3ccccc3)C2)s1
InChIInChI=1S/C22H29N3O3S2/c23-14-20-9-10-21(29-20)30(27,28)25-15-18(17-7-3-1-4-8-17)13-19(16-25)22(26)24-11-5-2-6-12-24/h1,3-4,7-10,18-19H,2,5-6,11-16,23H2
InChIKeyFMRQLBZVCZCOPR-UHFFFAOYSA-N
XLogP3.01
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 166794029
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808702
[(3S)-1-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfonyl]-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 169276257
[(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808760
[4-[5-(aminomethyl)thiophen-2-yl]sulfonylmorpholin-2-yl]methanol
CID 81204690
[(3R,5S)-1-[3-(1-aminoethyl)phenyl]sulfonyl-5-phenylpiperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 169276276
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
phenyl 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 8765493
[(3R,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766027
(1-benzylpiperidin-3-yl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55986696
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
[3-(4-benzylpiperazine-1-carbonyl)-5-phenylpiperidin-1-yl]-cyclopropylmethanone
CID 42865330

Frequently Asked Questions

What is the IUPAC name of [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone (CID 175837157) is [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone is NCc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)CC(c3ccccc3)C2)s1.
What is the InChIKey of [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is FMRQLBZVCZCOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c23-14-20-9-10-21(29-20)30(27,28)25-15-18(17-7-3-1-4-8-17)13-19(16-25)22(26)24-11-5-2-6-12-24/h1,3-4,7-10,18-19H,2,5-6,11-16,23H2.
What are the key properties of [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone?
[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 447.63 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 175837157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).