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

C24H27N3O2S2 — CID 32935812

IUPAC2-[(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
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2S2/c28-21(25-17-11-9-16(10-12-17)15-5-2-1-3-6-15)14-30-13-20-26-23(29)22-18-7-4-8-19(18)31-24(22)27-20/h1-3,5-6,16-17H,4,7-14H2,(H,25,28)(H,26,27,29)
InChIKeyCFXJMYFPLKKSSL-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.55
Rot. Bonds6

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-(4-phenylcyclohexyl)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-(4-phenylcyclohexyl)acetamide (PubChem CID 32935812) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 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-(4-phenylcyclohexyl)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-(4-phenylcyclohexyl)acetamide
PubChem CID32935812
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
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-(4-phenylcyclohexyl)acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2S2/c28-21(25-17-11-9-16(10-12-17)15-5-2-1-3-6-15)14-30-13-20-26-23(29)22-18-7-4-8-19(18)31-24(22)27-20/h1-3,5-6,16-17H,4,7-14H2,(H,25,28)(H,26,27,29)
InChIKeyCFXJMYFPLKKSSL-UHFFFAOYSA-N
XLogP4.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-phenylcyclohexyl)acetamide 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

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 55340040
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
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride
CID 119427427
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
N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928867
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
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-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995
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
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 55339772
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
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

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-(4-phenylcyclohexyl)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-(4-phenylcyclohexyl)acetamide (CID 32935812) 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-(4-phenylcyclohexyl)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-(4-phenylcyclohexyl)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-(4-phenylcyclohexyl)acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1CCC(c2ccccc2)CC1.
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-(4-phenylcyclohexyl)acetamide?
The InChIKey is CFXJMYFPLKKSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c28-21(25-17-11-9-16(10-12-17)15-5-2-1-3-6-15)14-30-13-20-26-23(29)22-18-7-4-8-19(18)31-24(22)27-20/h1-3,5-6,16-17H,4,7-14H2,(H,25,28)(H,26,27,29).
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-(4-phenylcyclohexyl)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-(4-phenylcyclohexyl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-phenylcyclohexyl)acetamide is sourced from PubChem (CID 32935812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).