12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C24H30N4O2S — CID 110237463

IUPAC12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NC(C)C(C)C)sc2nc3n(c(=O)c12)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C24H30N4O2S/c1-15(2)17(4)25-22(29)21-16(3)20-23(31-21)26-19-10-11-27(12-13-28(19)24(20)30)14-18-8-6-5-7-9-18/h5-9,15,17H,10-14H2,1-4H3,(H,25,29)
InChIKeyUVGFHSVZODSBIO-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.60
Rot. Bonds5

About 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 110237463) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID110237463
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)NC(C)C(C)C)sc2nc3n(c(=O)c12)CCN(Cc1ccccc1)CC3
InChIInChI=1S/C24H30N4O2S/c1-15(2)17(4)25-22(29)21-16(3)20-23(31-21)26-19-10-11-27(12-13-28(19)24(20)30)14-18-8-6-5-7-9-18/h5-9,15,17H,10-14H2,1-4H3,(H,25,29)
InChIKeyUVGFHSVZODSBIO-UHFFFAOYSA-N
XLogP3.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide with MolForge

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Related Compounds

12-benzyl-4-methyl-2-oxo-N-prop-2-enyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 92599832
4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 9456917
4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 26953439
4-methyl-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55602245
N-butan-2-yl-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520568
4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 46636746
N-[3-[benzyl(propan-2-yl)amino]propyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520726
N-(2-methoxy-2-phenylethyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 42958706
4-methyl-2-oxo-N-[(2S)-pentan-2-yl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 2441028
N-[(2S)-1-aminopropan-2-yl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide;hydrochloride
CID 120507114
4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 55890089
4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55431359

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 110237463) is 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NC(C)C(C)C)sc2nc3n(c(=O)c12)CCN(Cc1ccccc1)CC3.
What is the InChIKey of 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is UVGFHSVZODSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15(2)17(4)25-22(29)21-16(3)20-23(31-21)26-19-10-11-27(12-13-28(19)24(20)30)14-18-8-6-5-7-9-18/h5-9,15,17H,10-14H2,1-4H3,(H,25,29).
What are the key properties of 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-methyl-N-(3-methylbutan-2-yl)-2-oxo-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 110237463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).