N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide

C18H20BrN3O3S — CID 22197298

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
SMILESO=C(CN1CCC2(CC1)OCCO2)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H20BrN3O3S/c19-14-3-1-13(2-4-14)15-12-26-17(20-15)21-16(23)11-22-7-5-18(6-8-22)24-9-10-25-18/h1-4,12H,5-11H2,(H,20,21,23)
InChIKeySEXTUFLJQNURGH-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.35
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide (PubChem CID 22197298) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
PubChem CID22197298
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
SMILESO=C(CN1CCC2(CC1)OCCO2)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H20BrN3O3S/c19-14-3-1-13(2-4-14)15-12-26-17(20-15)21-16(23)11-22-7-5-18(6-8-22)24-9-10-25-18/h1-4,12H,5-11H2,(H,20,21,23)
InChIKeySEXTUFLJQNURGH-UHFFFAOYSA-N
XLogP3.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide (CID 22197298) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide is O=C(CN1CCC2(CC1)OCCO2)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide?
The InChIKey is SEXTUFLJQNURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c19-14-3-1-13(2-4-14)15-12-26-17(20-15)21-16(23)11-22-7-5-18(6-8-22)24-9-10-25-18/h1-4,12H,5-11H2,(H,20,21,23).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide has a molecular weight of 438.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide is sourced from PubChem (CID 22197298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).