N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide

C18H17FN6OS — CID 25263292

IUPACN-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C18H17FN6OS/c1-10(26)20-7-8-21-16-13-15(25(2)9-22-13)14-18(24-16)27-17(23-14)11-3-5-12(19)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,20,26)(H,21,24)
InChIKeyVNALGUCXZDFIMG-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.93
Rot. Bonds5

About N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide

N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide (PubChem CID 25263292) has the molecular formula C18H17FN6OS and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide
PubChem CID25263292
Molecular FormulaC18H17FN6OS
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC NameN-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C18H17FN6OS/c1-10(26)20-7-8-21-16-13-15(25(2)9-22-13)14-18(24-16)27-17(23-14)11-3-5-12(19)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,20,26)(H,21,24)
InChIKeyVNALGUCXZDFIMG-UHFFFAOYSA-N
XLogP2.93
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

Ikk-IN-3
CID 10215156
2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine
CID 10362983
N,12-dimethyl-4-phenyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11173949
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083789
4-(4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 21083790
N-({2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)acetamide
CID 21083893
N-({2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)methanesulfonamide
CID 21083894
N-({3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)acetamide
CID 21083895

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide (CID 25263292) is N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C.
What is the InChIKey of N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide?
The InChIKey is VNALGUCXZDFIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6OS/c1-10(26)20-7-8-21-16-13-15(25(2)9-22-13)14-18(24-16)27-17(23-14)11-3-5-12(19)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,20,26)(H,21,24).
What are the key properties of N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide?
N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide has a molecular weight of 384.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino]ethyl]acetamide is sourced from PubChem (CID 25263292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).