(4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

C19H27F2N3O2S — CID 131682674

IUPAC(4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESO=C(C1CN(Cc2nccs2)CC12CCOCC2)N1CCCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O2S/c20-19(21)2-1-7-24(8-3-19)17(25)15-12-23(13-16-22-6-11-27-16)14-18(15)4-9-26-10-5-18/h6,11,15H,1-5,7-10,12-14H2
InChIKeyLGCHIGFFDGANDK-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.02
Rot. Bonds3

About (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone

(4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (PubChem CID 131682674) has the molecular formula C19H27F2N3O2S and a molecular weight of 399.51 g/mol. Its IUPAC name is (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
PubChem CID131682674
Molecular FormulaC19H27F2N3O2S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name(4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
SMILESO=C(C1CN(Cc2nccs2)CC12CCOCC2)N1CCCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O2S/c20-19(21)2-1-7-24(8-3-19)17(25)15-12-23(13-16-22-6-11-27-16)14-18(15)4-9-26-10-5-18/h6,11,15H,1-5,7-10,12-14H2
InChIKeyLGCHIGFFDGANDK-UHFFFAOYSA-N
XLogP3.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378670
ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378745
ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021599
ethyl (3aR,8aR)-2-(2-methylpropyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 127021992
Pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824801
N-(cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155837215
Morpholin-4-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155846160
N-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155850059
2-(Cyclopropylmethyl)-4-(methoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131660207
(4S)-N-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375261
(4R)-N-propan-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375262
(4R)-N-(cyclopropylmethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375295

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone (CID 131682674) is (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is O=C(C1CN(Cc2nccs2)CC12CCOCC2)N1CCCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
The InChIKey is LGCHIGFFDGANDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O2S/c20-19(21)2-1-7-24(8-3-19)17(25)15-12-23(13-16-22-6-11-27-16)14-18(15)4-9-26-10-5-18/h6,11,15H,1-5,7-10,12-14H2.
What are the key properties of (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone?
(4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone has a molecular weight of 399.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 131682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).