N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide

C19H17F2N3O2S — CID 112772834

IUPACN-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCCC3)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O2S/c20-13-7-6-11(8-14(13)21)23-16(25)9-24-10-22-18-17(19(24)26)12-4-2-1-3-5-15(12)27-18/h6-8,10H,1-5,9H2,(H,23,25)
InChIKeyFJUGLAMAUFIKND-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.64
Rot. Bonds3

About N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide

N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide (PubChem CID 112772834) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
PubChem CID112772834
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCCC3)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O2S/c20-13-7-6-11(8-14(13)21)23-16(25)9-24-10-22-18-17(19(24)26)12-4-2-1-3-5-15(12)27-18/h6-8,10H,1-5,9H2,(H,23,25)
InChIKeyFJUGLAMAUFIKND-UHFFFAOYSA-N
XLogP3.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7630010
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377
N-(3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 1091394
N-[4-[(2R)-butan-2-yl]phenyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629357
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-quinolin-3-ylacetamide
CID 23768732
N-(4-fluorophenyl)-4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]butanamide
CID 22333752
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7574877
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629421
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide (CID 112772834) is N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCCC3)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
The InChIKey is FJUGLAMAUFIKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c20-13-7-6-11(8-14(13)21)23-16(25)9-24-10-22-18-17(19(24)26)12-4-2-1-3-5-15(12)27-18/h6-8,10H,1-5,9H2,(H,23,25).
What are the key properties of N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide has a molecular weight of 389.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide is sourced from PubChem (CID 112772834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).