4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine

C21H21N5O3S2 — CID 163405560

IUPAC4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine
SMILESO=S(=O)(c1cnn(Cc2ccccc2)c1)N1CCC(Oc2ncnc3ccsc23)CC1
InChIInChI=1S/C21H21N5O3S2/c27-31(28,18-12-24-25(14-18)13-16-4-2-1-3-5-16)26-9-6-17(7-10-26)29-21-20-19(8-11-30-20)22-15-23-21/h1-5,8,11-12,14-15,17H,6-7,9-10,13H2
InChIKeyNPIGTDDSHICNFB-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.17
Rot. Bonds6

About 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine

4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine (PubChem CID 163405560) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine
PubChem CID163405560
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine
SMILESO=S(=O)(c1cnn(Cc2ccccc2)c1)N1CCC(Oc2ncnc3ccsc23)CC1
InChIInChI=1S/C21H21N5O3S2/c27-31(28,18-12-24-25(14-18)13-16-4-2-1-3-5-16)26-9-6-17(7-10-26)29-21-20-19(8-11-30-20)22-15-23-21/h1-5,8,11-12,14-15,17H,6-7,9-10,13H2
InChIKeyNPIGTDDSHICNFB-UHFFFAOYSA-N
XLogP3.17
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(3-phenoxyphenyl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine
CID 163405561
4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine
CID 155595873
2-[4-(1-benzylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 86870379
4-piperidin-4-yloxythieno[3,2-d]pyrimidine
CID 62344427
(2R)-4-(1-benzylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129329607
4-(1-benzylpyrazol-4-yl)sulfonyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 154747876
(1R)-1-[(2S)-1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 124689676
4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine
CID 86870426
[(2R,3S)-1-(1-benzylpyrazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 125146183
2-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
CID 136549115
(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679594
[1-(1-benzylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 139001905

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine?
The IUPAC name of 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine (CID 163405560) is 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine is O=S(=O)(c1cnn(Cc2ccccc2)c1)N1CCC(Oc2ncnc3ccsc23)CC1.
What is the InChIKey of 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine?
The InChIKey is NPIGTDDSHICNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c27-31(28,18-12-24-25(14-18)13-16-4-2-1-3-5-16)26-9-6-17(7-10-26)29-21-20-19(8-11-30-20)22-15-23-21/h1-5,8,11-12,14-15,17H,6-7,9-10,13H2.
What are the key properties of 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine?
4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine has a molecular weight of 455.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxythieno[3,2-d]pyrimidine is sourced from PubChem (CID 163405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).