1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C19H27N5O4S — CID 22513367

IUPAC1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H27N5O4S/c25-15-2-1-7-24(15)18-21-20-17(29-18)23-8-3-14(4-9-23)16(26)22-10-5-19(6-11-22)27-12-13-28-19/h14H,1-13H2
InChIKeyBAJXOMJMBCCXPC-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.25
Rot. Bonds3

About 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 22513367) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID22513367
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESO=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H27N5O4S/c25-15-2-1-7-24(15)18-21-20-17(29-18)23-8-3-14(4-9-23)16(26)22-10-5-19(6-11-22)27-12-13-28-19/h14H,1-13H2
InChIKeyBAJXOMJMBCCXPC-UHFFFAOYSA-N
XLogP1.25
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 22513367) is 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is O=C(C1CCN(c2nnc(N3CCCC3=O)s2)CC1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is BAJXOMJMBCCXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c25-15-2-1-7-24(15)18-21-20-17(29-18)23-8-3-14(4-9-23)16(26)22-10-5-19(6-11-22)27-12-13-28-19/h14H,1-13H2.
What are the key properties of 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 421.52 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 22513367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).