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

C16H22FN3O3S — CID 131690956

IUPAC9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CC3(CCN(C(=O)CCF)CC3)OCC2=O)cs1
InChIInChI=1S/C16H22FN3O3S/c1-12-18-13(10-24-12)8-20-11-16(23-9-15(20)22)3-6-19(7-4-16)14(21)2-5-17/h10H,2-9,11H2,1H3
InChIKeyPINZJFAMIQKXBA-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.53
Rot. Bonds4

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

9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131690956) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131690956
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CC3(CCN(C(=O)CCF)CC3)OCC2=O)cs1
InChIInChI=1S/C16H22FN3O3S/c1-12-18-13(10-24-12)8-20-11-16(23-9-15(20)22)3-6-19(7-4-16)14(21)2-5-17/h10H,2-9,11H2,1H3
InChIKeyPINZJFAMIQKXBA-UHFFFAOYSA-N
XLogP1.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118738913
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 118739507
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
N-[[2-[1-(2-ethoxyacetyl)piperidin-3-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 71842100
2-Methoxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 45818377
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
1-Oxa-4,9-diazaspiro[5.5]undecan-4-yl-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 57989146
[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 56582755
(2S)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 129324590

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131690956) is 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2CC3(CCN(C(=O)CCF)CC3)OCC2=O)cs1.
What is the InChIKey of 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PINZJFAMIQKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-12-18-13(10-24-12)8-20-11-16(23-9-15(20)22)3-6-19(7-4-16)14(21)2-5-17/h10H,2-9,11H2,1H3.
What are the key properties of 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 355.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131690956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).