3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

C20H19F3N4O3S2 — CID 55963046

IUPAC3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESO=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H19F3N4O3S2/c21-20(22,23)10-30-16-5-4-11(8-24-16)25-15(28)6-7-31-9-14-26-18(29)17-12-2-1-3-13(12)32-19(17)27-14/h4-5,8H,1-3,6-7,9-10H2,(H,25,28)(H,26,27,29)
InChIKeyMZHRIFGKUVXAER-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.07
Rot. Bonds8

About 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (PubChem CID 55963046) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
PubChem CID55963046
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESO=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H19F3N4O3S2/c21-20(22,23)10-30-16-5-4-11(8-24-16)25-15(28)6-7-31-9-14-26-18(29)17-12-2-1-3-13(12)32-19(17)27-14/h4-5,8H,1-3,6-7,9-10H2,(H,25,28)(H,26,27,29)
InChIKeyMZHRIFGKUVXAER-UHFFFAOYSA-N
XLogP4.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010297
N-(4-amino-3,5-dichlorophenyl)-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 55362883
N-(2-methyl-1,3-benzoxazol-5-yl)-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 34729484
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-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 55519976
N-(2,5-dimethoxyphenyl)-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 37345534
N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26645412
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
N-[(2-methoxy-4-pyridinyl)methyl]-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 55539886
N-(5-chloro-2,4-dimethoxyphenyl)-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 24514320
N-[2-(4-chlorophenoxy)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 26663239

Frequently Asked Questions

What is the IUPAC name of 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The IUPAC name of 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (CID 55963046) is 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The canonical SMILES for 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The InChIKey is MZHRIFGKUVXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c21-20(22,23)10-30-16-5-4-11(8-24-16)25-15(28)6-7-31-9-14-26-18(29)17-12-2-1-3-13(12)32-19(17)27-14/h4-5,8H,1-3,6-7,9-10H2,(H,25,28)(H,26,27,29).
What are the key properties of 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide has a molecular weight of 484.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 55963046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).