2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

C19H21F2N3OS — CID 70724137

IUPAC2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(Cc3nccs3)CC2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3OS/c20-15-2-1-14(9-16(15)21)11-24-13-19(10-18(24)25)3-6-23(7-4-19)12-17-22-5-8-26-17/h1-2,5,8-9H,3-4,6-7,10-13H2
InChIKeyIYRNXIRBBIKBKA-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.44
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 70724137) has the molecular formula C19H21F2N3OS and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID70724137
Molecular FormulaC19H21F2N3OS
Molecular Weight377.46 g/mol
Exact Mass377.14
IUPAC Name2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCN(Cc3nccs3)CC2)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3OS/c20-15-2-1-14(9-16(15)21)11-24-13-19(10-18(24)25)3-6-23(7-4-19)12-17-22-5-8-26-17/h1-2,5,8-9H,3-4,6-7,10-13H2
InChIKeyIYRNXIRBBIKBKA-UHFFFAOYSA-N
XLogP3.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (CID 70724137) is 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is O=C1CC2(CCN(Cc3nccs3)CC2)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is IYRNXIRBBIKBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3OS/c20-15-2-1-14(9-16(15)21)11-24-13-19(10-18(24)25)3-6-23(7-4-19)12-17-22-5-8-26-17/h1-2,5,8-9H,3-4,6-7,10-13H2.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 377.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 70724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).