4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide

C20H21N7O2S — CID 164834473

IUPAC4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide
SMILESCCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(C(=O)NC)cc3)ncc21
InChIInChI=1S/C20H21N7O2S/c1-5-27-14-10-22-20(24-13-8-6-12(7-9-13)17(28)21-3)25-16(14)26(4)19-15(18(27)29)23-11(2)30-19/h6-10H,5H2,1-4H3,(H,21,28)(H,22,24,25)
InChIKeyALWGDSYDXCBRHZ-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.09
Rot. Bonds4

About 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide

4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide (PubChem CID 164834473) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide
PubChem CID164834473
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide
SMILESCCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(C(=O)NC)cc3)ncc21
InChIInChI=1S/C20H21N7O2S/c1-5-27-14-10-22-20(24-13-8-6-12(7-9-13)17(28)21-3)25-16(14)26(4)19-15(18(27)29)23-11(2)30-19/h6-10H,5H2,1-4H3,(H,21,28)(H,22,24,25)
InChIKeyALWGDSYDXCBRHZ-UHFFFAOYSA-N
XLogP3.09
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide with MolForge

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Related Compounds

9-ethyl-2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834475
9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834463
2,9-diethyl-5-methyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167570133
13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834503
2,5,9-trimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515951
2-ethyl-5,9-dimethyl-13-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167551121
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
CID 25127651
13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721806
13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167634657
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
2,5,9-trimethyl-13-[2-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167562852

Frequently Asked Questions

What is the IUPAC name of 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide?
The IUPAC name of 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide (CID 164834473) is 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide.
What is the SMILES notation for 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide?
The canonical SMILES for 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide is CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(C(=O)NC)cc3)ncc21.
What is the InChIKey of 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide?
The InChIKey is ALWGDSYDXCBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-5-27-14-10-22-20(24-13-8-6-12(7-9-13)17(28)21-3)25-16(14)26(4)19-15(18(27)29)23-11(2)30-19/h6-10H,5H2,1-4H3,(H,21,28)(H,22,24,25).
What are the key properties of 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide?
4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide has a molecular weight of 423.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-ethyl-2,5-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 164834473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).