(3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C18H25F2N3O2S — CID 131689307

IUPAC(3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1nc(CN2CCOC3(CCN(C(=O)C4CC(F)(F)C4)CC3)C2)cs1
InChIInChI=1S/C18H25F2N3O2S/c1-13-21-15(11-26-13)10-22-6-7-25-17(12-22)2-4-23(5-3-17)16(24)14-8-18(19,20)9-14/h11,14H,2-10,12H2,1H3
InChIKeyHADNRQWJLVJALV-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.69
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

(3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131689307) has the molecular formula C18H25F2N3O2S and a molecular weight of 385.48 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID131689307
Molecular FormulaC18H25F2N3O2S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name(3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1nc(CN2CCOC3(CCN(C(=O)C4CC(F)(F)C4)CC3)C2)cs1
InChIInChI=1S/C18H25F2N3O2S/c1-13-21-15(11-26-13)10-22-6-7-25-17(12-22)2-4-23(5-3-17)16(24)14-8-18(19,20)9-14/h11,14H,2-10,12H2,1H3
InChIKeyHADNRQWJLVJALV-UHFFFAOYSA-N
XLogP2.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone with MolForge

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Related Compounds

1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-cyclopropylethanone
CID 97511446
9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743645
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743664
N-({2-[1-(2-ethoxyacetyl)-4-piperidyl]-1,3-thiazol-4-yl}methyl)-1-cyclobutanecarboxamide
CID 71819814
9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743644
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
Tert-butyl-2,2-difluoro-4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 57989035
1-Oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 57989146
2,2-Difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67291965
4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 56079491
1-[4-(2,6-Dimethylmorpholine-4-carbonyl)piperidin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 56083024
4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]butan-1-one
CID 56352527

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 131689307) is (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is Cc1nc(CN2CCOC3(CCN(C(=O)C4CC(F)(F)C4)CC3)C2)cs1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is HADNRQWJLVJALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2S/c1-13-21-15(11-26-13)10-22-6-7-25-17(12-22)2-4-23(5-3-17)16(24)14-8-18(19,20)9-14/h11,14H,2-10,12H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 385.48 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131689307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).