N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide

C16H16N4O3S — CID 162755417

IUPACN-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide
SMILESCC(=O)N(C)c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3
InChIInChI=1S/C16H16N4O3S/c1-8(21)20(2)15-10-4-3-5-23-12-11(10)14(16(22)19-15)24-13(12)9-6-17-18-7-9/h6-7H,3-5H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyUEFBYCDDQQIQFU-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.29
Rot. Bonds2

About N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide

N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide (PubChem CID 162755417) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide
PubChem CID162755417
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide
SMILESCC(=O)N(C)c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3
InChIInChI=1S/C16H16N4O3S/c1-8(21)20(2)15-10-4-3-5-23-12-11(10)14(16(22)19-15)24-13(12)9-6-17-18-7-9/h6-7H,3-5H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyUEFBYCDDQQIQFU-UHFFFAOYSA-N
XLogP2.29
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide with MolForge

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Related Compounds

7-(1-hydroxyethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755442
7-(aminomethyl)-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755472
7-[(1S)-2-methoxy-1-pyrazol-1-ylethyl]-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755471
9-(2-hydroxypropan-2-yl)-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348372
7-ethyl-2-pyridin-4-yl-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755377
9-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348364
9-methyl-3-(5-methyl-1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 162755498
2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135617
6-methyl-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135663
5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 126840943
2-bromo-7-(1-pyrazol-1-ylethyl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-5-one
CID 162755533
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide?
The IUPAC name of N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide (CID 162755417) is N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide.
What is the SMILES notation for N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide?
The canonical SMILES for N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide is CC(=O)N(C)c1[nH]c(=O)c2sc(-c3cn[nH]c3)c3c2c1CCCO3.
What is the InChIKey of N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide?
The InChIKey is UEFBYCDDQQIQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-8(21)20(2)15-10-4-3-5-23-12-11(10)14(16(22)19-15)24-13(12)9-6-17-18-7-9/h6-7H,3-5H2,1-2H3,(H,17,18)(H,19,22).
What are the key properties of N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide?
N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide has a molecular weight of 344.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-oxo-2-(1H-pyrazol-4-yl)-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-trien-7-yl]acetamide is sourced from PubChem (CID 162755417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).