N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

C18H23F3N4O2S2 — CID 55721025

IUPACN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
SMILESCN(CCCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)CC(F)(F)F
InChIInChI=1S/C18H23F3N4O2S2/c1-25(10-18(19,20)21)7-3-6-22-14(26)9-28-8-13-23-16(27)15-11-4-2-5-12(11)29-17(15)24-13/h2-10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyKLUFIZYGUXHOMN-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.71
Rot. Bonds9

About N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (PubChem CID 55721025) has the molecular formula C18H23F3N4O2S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
PubChem CID55721025
Molecular FormulaC18H23F3N4O2S2
Molecular Weight448.54 g/mol
Exact Mass448.12
IUPAC NameN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
SMILESCN(CCCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)CC(F)(F)F
InChIInChI=1S/C18H23F3N4O2S2/c1-25(10-18(19,20)21)7-3-6-22-14(26)9-28-8-13-23-16(27)15-11-4-2-5-12(11)29-17(15)24-13/h2-10H2,1H3,(H,22,26)(H,23,24,27)
InChIKeyKLUFIZYGUXHOMN-UHFFFAOYSA-N
XLogP2.71
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 86848723
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 167855234
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 56558156
N-(1-adamantylmethyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27514236
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 55692589
N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
N-[4-(dimethylamino)-2-methylphenyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55709559
N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 41262484
N-[2-(N-methylanilino)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24655102

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (CID 55721025) is N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is CN(CCCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)CC(F)(F)F.
What is the InChIKey of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The InChIKey is KLUFIZYGUXHOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S2/c1-25(10-18(19,20)21)7-3-6-22-14(26)9-28-8-13-23-16(27)15-11-4-2-5-12(11)29-17(15)24-13/h2-10H2,1H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide has a molecular weight of 448.54 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55721025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).