[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane

C16H21FN4O2S — CID 166561973

IUPAC[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)CC1CCN(c2ncnc3c(OCF)cccc23)CC1
InChIInChI=1S/C16H21FN4O2S/c1-24(18,22)9-12-5-7-21(8-6-12)16-13-3-2-4-14(23-10-17)15(13)19-11-20-16/h2-4,11-12,18H,5-10H2,1H3
InChIKeyYHBMVNLYKBLYQV-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.83
Rot. Bonds5

About [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane

[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane (PubChem CID 166561973) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
PubChem CID166561973
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC Name[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)CC1CCN(c2ncnc3c(OCF)cccc23)CC1
InChIInChI=1S/C16H21FN4O2S/c1-24(18,22)9-12-5-7-21(8-6-12)16-13-3-2-4-14(23-10-17)15(13)19-11-20-16/h2-4,11-12,18H,5-10H2,1H3
InChIKeyYHBMVNLYKBLYQV-UHFFFAOYSA-N
XLogP2.83
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

imino-[[1-(8-methoxyquinolin-4-yl)piperidin-4-yl]methyl]-methyl-oxo-λ6-sulfane
CID 166561846
[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
CID 166561886
4-[(cyclopropylsulfonimidoyl)methyl]-1-(8-methoxyquinazolin-4-yl)piperidin-4-ol
CID 157040738
8-methoxy-2-methyl-4-[4-[(methylsulfonimidoyl)methyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 166562106
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
CID 175387354
1-diethoxyphosphoryl-N-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]formamide
CID 166527049
4-(8-methoxyquinazolin-4-yl)thiomorpholine
CID 171802301
8-ethoxy-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]quinazoline
CID 163275369
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 166562128
bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
CID 175457534
8-methyl-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]quinazoline
CID 133453289
8-methyl-4-[4-(triazol-1-yl)piperidin-1-yl]quinazoline
CID 133455600

Frequently Asked Questions

What is the IUPAC name of [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane (CID 166561973) is [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)CC1CCN(c2ncnc3c(OCF)cccc23)CC1.
What is the InChIKey of [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
The InChIKey is YHBMVNLYKBLYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c1-24(18,22)9-12-5-7-21(8-6-12)16-13-3-2-4-14(23-10-17)15(13)19-11-20-16/h2-4,11-12,18H,5-10H2,1H3.
What are the key properties of [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane?
[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane has a molecular weight of 352.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166561973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).