N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C21H21F2N3O3S2 — CID 37059220

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C21H21F2N3O3S2/c1-25(10-12-6-8-13(9-7-12)29-20(22)23)16(27)11-30-21-24-18-17(19(28)26(21)2)14-4-3-5-15(14)31-18/h6-9,20H,3-5,10-11H2,1-2H3
InChIKeyXRSYLDLOQWYZIX-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.84
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 37059220) has the molecular formula C21H21F2N3O3S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID37059220
Molecular FormulaC21H21F2N3O3S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIInChI=1S/C21H21F2N3O3S2/c1-25(10-12-6-8-13(9-7-12)29-20(22)23)16(27)11-30-21-24-18-17(19(28)26(21)2)14-4-3-5-15(14)31-18/h6-9,20H,3-5,10-11H2,1-2H3
InChIKeyXRSYLDLOQWYZIX-UHFFFAOYSA-N
XLogP3.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42979055
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112785344
N-benzyl-N-ethyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37059286
N-butyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 8570467
N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-phenylacetamide
CID 2491475
N-[[4-(difluoromethoxy)phenyl]methyl]-N-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 134059098
N-benzyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 112773830
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2491320
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 30438814
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3926052

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 37059220) is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is XRSYLDLOQWYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S2/c1-25(10-12-6-8-13(9-7-12)29-20(22)23)16(27)11-30-21-24-18-17(19(28)26(21)2)14-4-3-5-15(14)31-18/h6-9,20H,3-5,10-11H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 465.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 37059220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).