2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C22H29N5O4S — CID 92503900

IUPAC2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C([C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H29N5O4S/c28-18(25-10-7-22(8-11-25)30-12-13-31-22)15-4-3-9-26(14-15)21-24-27-19(29)16-5-1-2-6-17(16)23-20(27)32-21/h15H,1-14H2/t15-/m1/s1
InChIKeyVKHLFOKOSYHFBJ-OAHLLOKOSA-N
MW459.57 g/mol
LogP1.61
Rot. Bonds2

About 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 92503900) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID92503900
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C([C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H29N5O4S/c28-18(25-10-7-22(8-11-25)30-12-13-31-22)15-4-3-9-26(14-15)21-24-27-19(29)16-5-1-2-6-17(16)23-20(27)32-21/h15H,1-14H2/t15-/m1/s1
InChIKeyVKHLFOKOSYHFBJ-OAHLLOKOSA-N
XLogP1.61
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 92503900) is 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-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-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=C([C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is VKHLFOKOSYHFBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N5O4S/c28-18(25-10-7-22(8-11-25)30-12-13-31-22)15-4-3-9-26(14-15)21-24-27-19(29)16-5-1-2-6-17(16)23-20(27)32-21/h15H,1-14H2/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 459.57 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 92503900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).