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

C19H22N4O2S3 — CID 56558156

IUPAC2-[(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
SMILESCC(C)c1nc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cs1
InChIInChI=1S/C19H22N4O2S3/c1-10(2)18-21-11(7-27-18)6-20-15(24)9-26-8-14-22-17(25)16-12-4-3-5-13(12)28-19(16)23-14/h7,10H,3-6,8-9H2,1-2H3,(H,20,24)(H,22,23,25)
InChIKeyCVYUHZPXZPGZOC-UHFFFAOYSA-N
MW434.61 g/mol
LogP3.60
Rot. Bonds7

About 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

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 (PubChem CID 56558156) has the molecular formula C19H22N4O2S3 and a molecular weight of 434.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID56558156
Molecular FormulaC19H22N4O2S3
Molecular Weight434.61 g/mol
Exact Mass434.09
IUPAC Name2-[(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
SMILESCC(C)c1nc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cs1
InChIInChI=1S/C19H22N4O2S3/c1-10(2)18-21-11(7-27-18)6-20-15(24)9-26-8-14-22-17(25)16-12-4-3-5-13(12)28-19(16)23-14/h7,10H,3-6,8-9H2,1-2H3,(H,20,24)(H,22,23,25)
InChIKeyCVYUHZPXZPGZOC-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
(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
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
CID 47835500
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-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8840518
N-[2-hydroxy-2-(4-methoxyphenyl)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 55655560
N-[(5-bromo-2-fluorophenyl)methyl]-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 55594348
N-(6-methyl-2-pyridinyl)-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 43016751
N-[1-(3-methyl-1-benzofuran-2-yl)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 55933687
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cs1.
What is the InChIKey of 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?
The InChIKey is CVYUHZPXZPGZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S3/c1-10(2)18-21-11(7-27-18)6-20-15(24)9-26-8-14-22-17(25)16-12-4-3-5-13(12)28-19(16)23-14/h7,10H,3-6,8-9H2,1-2H3,(H,20,24)(H,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 434.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56558156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).