piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone

C18H23N5O3S2 — CID 50777455

IUPACpiperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone
SMILESO=C(c1csc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCC1
InChIInChI=1S/C18H23N5O3S2/c24-17(21-7-2-1-3-8-21)15-13-16(27-14-15)28(25,26)23-11-9-22(10-12-23)18-19-5-4-6-20-18/h4-6,13-14H,1-3,7-12H2
InChIKeyGJWWSZBNOKTSAV-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.68
Rot. Bonds4

About piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone

piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone (PubChem CID 50777455) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone
PubChem CID50777455
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Namepiperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone
SMILESO=C(c1csc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCC1
InChIInChI=1S/C18H23N5O3S2/c24-17(21-7-2-1-3-8-21)15-13-16(27-14-15)28(25,26)23-11-9-22(10-12-23)18-19-5-4-6-20-18/h4-6,13-14H,1-3,7-12H2
InChIKeyGJWWSZBNOKTSAV-UHFFFAOYSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
[5-(4-methylpiperidin-1-yl)sulfonylthiophen-3-yl]-piperidin-1-ylmethanone
CID 50777781
morpholin-4-yl-(5-piperidin-1-ylsulfonylthiophen-3-yl)methanone
CID 50777436
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
(4-phenylpiperazin-1-yl)-[1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidin-4-yl]methanone
CID 53006795
4-(piperidine-1-carbonyl)thiophene-2-sulfonamide
CID 51270491
4-(azocane-1-carbonyl)thiophene-2-sulfonyl chloride
CID 65372779
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone?
The IUPAC name of piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone (CID 50777455) is piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone?
The canonical SMILES for piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone is O=C(c1csc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone?
The InChIKey is GJWWSZBNOKTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c24-17(21-7-2-1-3-8-21)15-13-16(27-14-15)28(25,26)23-11-9-22(10-12-23)18-19-5-4-6-20-18/h4-6,13-14H,1-3,7-12H2.
What are the key properties of piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone?
piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone has a molecular weight of 421.55 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone is sourced from PubChem (CID 50777455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).