[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C20H19N7OS — CID 112823893

IUPAC[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCN(c4ncnc5sccc45)CC3)nn2)cc1
InChIInChI=1S/C20H19N7OS/c1-14-2-4-15(5-3-14)27-12-17(23-24-27)20(28)26-9-7-25(8-10-26)18-16-6-11-29-19(16)22-13-21-18/h2-6,11-13H,7-10H2,1H3
InChIKeyATNRPCXYYZKYIS-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.54
Rot. Bonds3

About [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112823893) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112823893
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCN(c4ncnc5sccc45)CC3)nn2)cc1
InChIInChI=1S/C20H19N7OS/c1-14-2-4-15(5-3-14)27-12-17(23-24-27)20(28)26-9-7-25(8-10-26)18-16-6-11-29-19(16)22-13-21-18/h2-6,11-13H,7-10H2,1H3
InChIKeyATNRPCXYYZKYIS-UHFFFAOYSA-N
XLogP2.54
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814568
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119842616
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813375
1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 112813280
(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 112814573
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813449

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112823893) is [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cc1ccc(-n2cc(C(=O)N3CCN(c4ncnc5sccc45)CC3)nn2)cc1.
What is the InChIKey of [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ATNRPCXYYZKYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-14-2-4-15(5-3-14)27-12-17(23-24-27)20(28)26-9-7-25(8-10-26)18-16-6-11-29-19(16)22-13-21-18/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 405.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112823893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).