(3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone

C23H21BrN2O3S — CID 11720030

IUPAC(3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone
SMILESO=C(c1cccc(Br)c1)c1cc(-c2ccncc2)c(N2CCC3(CC2)OCCO3)s1
InChIInChI=1S/C23H21BrN2O3S/c24-18-3-1-2-17(14-18)21(27)20-15-19(16-4-8-25-9-5-16)22(30-20)26-10-6-23(7-11-26)28-12-13-29-23/h1-5,8-9,14-15H,6-7,10-13H2
InChIKeyMVFWLRCGNHDVPG-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.15
Rot. Bonds4

About (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone

(3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone (PubChem CID 11720030) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone
PubChem CID11720030
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name(3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone
SMILESO=C(c1cccc(Br)c1)c1cc(-c2ccncc2)c(N2CCC3(CC2)OCCO3)s1
InChIInChI=1S/C23H21BrN2O3S/c24-18-3-1-2-17(14-18)21(27)20-15-19(16-4-8-25-9-5-16)22(30-20)26-10-6-23(7-11-26)28-12-13-29-23/h1-5,8-9,14-15H,6-7,10-13H2
InChIKeyMVFWLRCGNHDVPG-UHFFFAOYSA-N
XLogP5.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone (CID 11720030) is (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone is O=C(c1cccc(Br)c1)c1cc(-c2ccncc2)c(N2CCC3(CC2)OCCO3)s1.
What is the InChIKey of (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone?
The InChIKey is MVFWLRCGNHDVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c24-18-3-1-2-17(14-18)21(27)20-15-19(16-4-8-25-9-5-16)22(30-20)26-10-6-23(7-11-26)28-12-13-29-23/h1-5,8-9,14-15H,6-7,10-13H2.
What are the key properties of (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone?
(3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone has a molecular weight of 485.40 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridin-4-ylthiophen-2-yl]methanone is sourced from PubChem (CID 11720030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).