4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

C21H21N7OS2 — CID 21062709

IUPAC4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)Nc4nnc(-c5ccccc5)s4)CC3)ncnc2s1
InChIInChI=1S/C21H21N7OS2/c1-2-15-12-16-17(22-13-23-19(16)30-15)27-8-10-28(11-9-27)21(29)24-20-26-25-18(31-20)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,24,26,29)
InChIKeyFGNKOAUQAFSDBQ-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.13
Rot. Bonds4

About 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide (PubChem CID 21062709) has the molecular formula C21H21N7OS2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
PubChem CID21062709
Molecular FormulaC21H21N7OS2
Molecular Weight451.58 g/mol
Exact Mass451.12
IUPAC Name4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)Nc4nnc(-c5ccccc5)s4)CC3)ncnc2s1
InChIInChI=1S/C21H21N7OS2/c1-2-15-12-16-17(22-13-23-19(16)30-15)27-8-10-28(11-9-27)21(29)24-20-26-25-18(31-20)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,24,26,29)
InChIKeyFGNKOAUQAFSDBQ-UHFFFAOYSA-N
XLogP4.13
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide (CID 21062709) is 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide is CCc1cc2c(N3CCN(C(=O)Nc4nnc(-c5ccccc5)s4)CC3)ncnc2s1.
What is the InChIKey of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is FGNKOAUQAFSDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS2/c1-2-15-12-16-17(22-13-23-19(16)30-15)27-8-10-28(11-9-27)21(29)24-20-26-25-18(31-20)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,24,26,29).
What are the key properties of 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide?
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 21062709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).