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

C21H29N5O2S — CID 20971731

IUPAC2-[4-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C(C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1)N1CCCCCC1
InChIInChI=1S/C21H29N5O2S/c27-18(24-11-5-1-2-6-12-24)15-9-13-25(14-10-15)21-23-26-19(28)16-7-3-4-8-17(16)22-20(26)29-21/h15H,1-14H2
InChIKeyOUQROJAFJBAMPL-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.65
Rot. Bonds2

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

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 20971731) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[4-(azepane-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-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID20971731
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[4-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C(C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1)N1CCCCCC1
InChIInChI=1S/C21H29N5O2S/c27-18(24-11-5-1-2-6-12-24)15-9-13-25(14-10-15)21-23-26-19(28)16-7-3-4-8-17(16)22-20(26)29-21/h15H,1-14H2
InChIKeyOUQROJAFJBAMPL-UHFFFAOYSA-N
XLogP2.65
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-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-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 20971731) is 2-[4-(azepane-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-(azepane-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-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=C(C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1)N1CCCCCC1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is OUQROJAFJBAMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c27-18(24-11-5-1-2-6-12-24)15-9-13-25(14-10-15)21-23-26-19(28)16-7-3-4-8-17(16)22-20(26)29-21/h15H,1-14H2.
What are the key properties of 2-[4-(azepane-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[4-(azepane-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 415.56 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-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 20971731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).