10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C21H24N4O4S — CID 176502582

IUPAC10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCNc1ccccc1C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CCO)C1
InChIInChI=1S/C21H24N4O4S/c1-22-15-6-4-3-5-13(15)19(28)24-8-7-14-16(11-24)30-21-18(14)20(29)23(2)12-17(27)25(21)9-10-26/h3-6,22,26H,7-12H2,1-2H3
InChIKeySFOXAIVYYYTFAT-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.40
Rot. Bonds4

About 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 176502582) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

Compound Name10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
PubChem CID176502582
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCNc1ccccc1C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CCO)C1
InChIInChI=1S/C21H24N4O4S/c1-22-15-6-4-3-5-13(15)19(28)24-8-7-14-16(11-24)30-21-18(14)20(29)23(2)12-17(27)25(21)9-10-26/h3-6,22,26H,7-12H2,1-2H3
InChIKeySFOXAIVYYYTFAT-UHFFFAOYSA-N
XLogP1.40
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione with MolForge

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Related Compounds

10-(2-hydroxyethyl)-13-methyl-5-(thiophene-2-carbonyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501869
10-(cyclopropylmethyl)-5-(2-hydroxybenzoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506892
5-(2-ethylbutanoyl)-10-(2-hydroxyethyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502628
10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501941
5-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507103
3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile
CID 176501245
5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176504460
10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507010
10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176505927
10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175643933
5-[2-(4-chlorophenyl)acetyl]-10,13-dimethyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175640941
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679

Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The IUPAC name of 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 176502582) is 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.
What is the SMILES notation for 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The canonical SMILES for 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is CNc1ccccc1C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CCO)C1.
What is the InChIKey of 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The InChIKey is SFOXAIVYYYTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-22-15-6-4-3-5-13(15)19(28)24-8-7-14-16(11-24)30-21-18(14)20(29)23(2)12-17(27)25(21)9-10-26/h3-6,22,26H,7-12H2,1-2H3.
What are the key properties of 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 428.51 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 176502582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).