N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide

C17H14F2N4OS — CID 9195035

IUPACN-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide
SMILESO=C(CNc1ncnc2sc3c(c12)CCC3)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H14F2N4OS/c18-11-5-4-9(6-12(11)19)23-14(24)7-20-16-15-10-2-1-3-13(10)25-17(15)22-8-21-16/h4-6,8H,1-3,7H2,(H,23,24)(H,20,21,22)
InChIKeyDIPBNDKSIFSQOK-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.51
Rot. Bonds4

About N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide

N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide (PubChem CID 9195035) has the molecular formula C17H14F2N4OS and a molecular weight of 360.39 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide
PubChem CID9195035
Molecular FormulaC17H14F2N4OS
Molecular Weight360.39 g/mol
Exact Mass360.09
IUPAC NameN-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide
SMILESO=C(CNc1ncnc2sc3c(c12)CCC3)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H14F2N4OS/c18-11-5-4-9(6-12(11)19)23-14(24)7-20-16-15-10-2-1-3-13(10)25-17(15)22-8-21-16/h4-6,8H,1-3,7H2,(H,23,24)(H,20,21,22)
InChIKeyDIPBNDKSIFSQOK-UHFFFAOYSA-N
XLogP3.51
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide with MolForge

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Related Compounds

N-(2-aminoethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 39162298
N-(3-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 1288110
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
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
N-(3,4-dichlorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3538984
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986
N-(2-fluoro-4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886635
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
CID 99714049
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide (CID 9195035) is N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide is O=C(CNc1ncnc2sc3c(c12)CCC3)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide?
The InChIKey is DIPBNDKSIFSQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4OS/c18-11-5-4-9(6-12(11)19)23-14(24)7-20-16-15-10-2-1-3-13(10)25-17(15)22-8-21-16/h4-6,8H,1-3,7H2,(H,23,24)(H,20,21,22).
What are the key properties of N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide?
N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide has a molecular weight of 360.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide is sourced from PubChem (CID 9195035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).