N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

C20H31N3O5S3 — CID 95619258

IUPACN-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1
InChIInChI=1S/C20H31N3O5S3/c24-19(21-17-14-30(25,26)15-18(17)22-9-3-1-4-10-22)13-16-7-8-20(29-16)31(27,28)23-11-5-2-6-12-23/h7-8,17-18H,1-6,9-15H2,(H,21,24)/t17-,18-/m0/s1
InChIKeyYTCXOWIYOLXIET-ROUUACIJSA-N
MW489.69 g/mol
LogP1.23
Rot. Bonds6

About N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 95619258) has the molecular formula C20H31N3O5S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID95619258
Molecular FormulaC20H31N3O5S3
Molecular Weight489.69 g/mol
Exact Mass489.14
IUPAC NameN-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1
InChIInChI=1S/C20H31N3O5S3/c24-19(21-17-14-30(25,26)15-18(17)22-9-3-1-4-10-22)13-16-7-8-20(29-16)31(27,28)23-11-5-2-6-12-23/h7-8,17-18H,1-6,9-15H2,(H,21,24)/t17-,18-/m0/s1
InChIKeyYTCXOWIYOLXIET-ROUUACIJSA-N
XLogP1.23
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 95619265
N-[2-(aminomethyl)cyclopentyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119603615
N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119610644
N-pyrrolidin-3-yl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119451561
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-(2-methylpiperidin-3-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 120574973
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
N-(3-aminopropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119407534
5-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119234105
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 120946794
N-cyclopropyl-4-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzamide
CID 46553984
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 95619258) is N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1.
What is the InChIKey of N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is YTCXOWIYOLXIET-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31N3O5S3/c24-19(21-17-14-30(25,26)15-18(17)22-9-3-1-4-10-22)13-16-7-8-20(29-16)31(27,28)23-11-5-2-6-12-23/h7-8,17-18H,1-6,9-15H2,(H,21,24)/t17-,18-/m0/s1.
What are the key properties of N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 489.69 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 95619258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).