4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole

C17H19N5O3S2 — CID 164621816

IUPAC4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4c(C)noc4C)cc23)CC1
InChIInChI=1S/C17H19N5O3S2/c1-4-27(23,24)22-7-5-21(6-8-22)16-13-9-14(26-17(13)19-10-18-16)15-11(2)20-25-12(15)3/h4,9-10H,1,5-8H2,2-3H3
InChIKeyZFSCYINXAYVUAW-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.56
Rot. Bonds4

About 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 164621816) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID164621816
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4c(C)noc4C)cc23)CC1
InChIInChI=1S/C17H19N5O3S2/c1-4-27(23,24)22-7-5-21(6-8-22)16-13-9-14(26-17(13)19-10-18-16)15-11(2)20-25-12(15)3/h4,9-10H,1,5-8H2,2-3H3
InChIKeyZFSCYINXAYVUAW-UHFFFAOYSA-N
XLogP2.56
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-((5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)thio)-1-(4-(5-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethanone
CID 1179317
4-({2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-2-oxoethyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 1285689
N-[(2S)-1-[4-[5-(3,4-dimethyl-1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 167377301
US11603372, Example 267
CID 138682159
[[[6-(3,5-Dimethyl-1,2-oxazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
CID 72712583
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 172458257
[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 11952420
N-[(2S)-1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 164852526
N-[1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]propan-2-yl]-8-(trifluoromethyl)quinazolin-4-amine
CID 170352881
5-(4-Fluorophenyl)-4-methyl-3-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-1,2-oxazole
CID 8845039
3-[[4-[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9024400
4-[4-[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 16282757

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 164621816) is 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole is C=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4c(C)noc4C)cc23)CC1.
What is the InChIKey of 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZFSCYINXAYVUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-4-27(23,24)22-7-5-21(6-8-22)16-13-9-14(26-17(13)19-10-18-16)15-11(2)20-25-12(15)3/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 405.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 164621816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).