2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C21H30N6O2S — CID 46378803

IUPAC2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCCN1CCN(C(=O)C2CCN(c3nn4c(=O)c5c(nc4s3)CCCC5)CC2)CC1
InChIInChI=1S/C21H30N6O2S/c1-2-24-11-13-25(14-12-24)18(28)15-7-9-26(10-8-15)21-23-27-19(29)16-5-3-4-6-17(16)22-20(27)30-21/h15H,2-14H2,1H3
InChIKeyHJSOOHFNLRDVNH-UHFFFAOYSA-N
MW430.58 g/mol
LogP1.41
Rot. Bonds3

About 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 46378803) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID46378803
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCCN1CCN(C(=O)C2CCN(c3nn4c(=O)c5c(nc4s3)CCCC5)CC2)CC1
InChIInChI=1S/C21H30N6O2S/c1-2-24-11-13-25(14-12-24)18(28)15-7-9-26(10-8-15)21-23-27-19(29)16-5-3-4-6-17(16)22-20(27)30-21/h15H,2-14H2,1H3
InChIKeyHJSOOHFNLRDVNH-UHFFFAOYSA-N
XLogP1.41
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 46378803) is 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is CCN1CCN(C(=O)C2CCN(c3nn4c(=O)c5c(nc4s3)CCCC5)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is HJSOOHFNLRDVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-2-24-11-13-25(14-12-24)18(28)15-7-9-26(10-8-15)21-23-27-19(29)16-5-3-4-6-17(16)22-20(27)30-21/h15H,2-14H2,1H3.
What are the key properties of 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 430.58 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 46378803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).