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

C21H22N4O3S2 — CID 46443470

IUPACN-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
SMILESO=C(CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccc1
InChIInChI=1S/C21H22N4O3S2/c26-17(22-9-13-5-2-1-3-6-13)10-23-18(27)12-29-11-16-24-20(28)19-14-7-4-8-15(14)30-21(19)25-16/h1-3,5-6H,4,7-12H2,(H,22,26)(H,23,27)(H,24,25,28)
InChIKeyPUQPIKJXEGQZKB-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.14
Rot. Bonds8

About 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

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 (PubChem CID 46443470) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID46443470
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-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
SMILESO=C(CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccc1
InChIInChI=1S/C21H22N4O3S2/c26-17(22-9-13-5-2-1-3-6-13)10-23-18(27)12-29-11-16-24-20(28)19-14-7-4-8-15(14)30-21(19)25-16/h1-3,5-6H,4,7-12H2,(H,22,26)(H,23,27)(H,24,25,28)
InChIKeyPUQPIKJXEGQZKB-UHFFFAOYSA-N
XLogP2.14
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 24571360
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-(4-phenylcyclohexyl)acetamide
CID 32935812
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-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
methyl 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]-3-phenylpropanoate
CID 17404595
N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
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-[3-[[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]phenyl]benzamide
CID 55869187
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is PUQPIKJXEGQZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-17(22-9-13-5-2-1-3-6-13)10-23-18(27)12-29-11-16-24-20(28)19-14-7-4-8-15(14)30-21(19)25-16/h1-3,5-6H,4,7-12H2,(H,22,26)(H,23,27)(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 442.57 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46443470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).