azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide

C21H26N6O4S-2 — CID 161022065

IUPACazane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12.N.[O-]C[O-]
InChIInChI=1S/C20H21N5O2S.CH2O2.H3N/c1-24-19(27)18-15(11-13-28-18)25-16(22-23-20(24)25)8-5-9-17(26)21-12-10-14-6-3-2-4-7-14;2-1-3;/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,21,26);1H2;1H3/q;-2;
InChIKeyCKUYTLIHTGRYLX-UHFFFAOYSA-N
MW458.54 g/mol
LogP0.15
Rot. Bonds7

About azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide

azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide (PubChem CID 161022065) has the molecular formula C21H26N6O4S-2 and a molecular weight of 458.54 g/mol. Its IUPAC name is azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Nameazane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide
PubChem CID161022065
Molecular FormulaC21H26N6O4S-2
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Nameazane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12.N.[O-]C[O-]
InChIInChI=1S/C20H21N5O2S.CH2O2.H3N/c1-24-19(27)18-15(11-13-28-18)25-16(22-23-20(24)25)8-5-9-17(26)21-12-10-14-6-3-2-4-7-14;2-1-3;/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,21,26);1H2;1H3/q;-2;
InChIKeyCKUYTLIHTGRYLX-UHFFFAOYSA-N
XLogP0.15
TPSA162.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
CID 6624747
3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761827
3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761970
N-[(4-methoxyphenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904562
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 22423976
3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93071829
N-(3,5-dimethoxyphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904576
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3-methylsulfanylphenyl)butanamide
CID 7184636
N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761797
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 20904546
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 20904665
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 15988304

Frequently Asked Questions

What is the IUPAC name of azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide?
The IUPAC name of azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide (CID 161022065) is azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide?
The canonical SMILES for azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide is Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12.N.[O-]C[O-].
What is the InChIKey of azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide?
The InChIKey is CKUYTLIHTGRYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S.CH2O2.H3N/c1-24-19(27)18-15(11-13-28-18)25-16(22-23-20(24)25)8-5-9-17(26)21-12-10-14-6-3-2-4-7-14;2-1-3;/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,21,26);1H2;1H3/q;-2;.
What are the key properties of azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide?
azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide has a molecular weight of 458.54 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 161022065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).